/20H2O/water CONF14

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.954094	-2.150779	-3.462680
H	0.726917	-2.804683	-4.130805
H	1.555813	-2.624409	-2.838308
H	-1.427328	-2.172417	2.026351
H	0.874451	3.364121	2.189449
H	1.108615	-0.754806	3.902479
O	0.831085	2.131649	-1.773947
H	0.317400	2.867924	-1.379189
O	4.008637	-2.144844	0.044804
H	4.149871	-2.796263	0.738407
H	1.678357	2.139167	-1.288787
H	3.408626	-1.479820	0.449648
O	1.291983	3.958745	1.534577
H	1.947461	3.397037	1.079212
O	-0.539640	-2.548649	2.240764
H	0.070207	-1.815638	2.109977
O	1.706262	-0.026744	3.705739
H	1.120292	0.755835	3.615489
O	-2.954257	-1.411818	1.713034
H	-3.190092	-1.508703	0.765472
H	-2.634708	-0.491278	1.777926
O	0.100457	2.141688	3.262794
H	-0.622094	1.774259	2.689655
H	-0.339044	2.504547	4.038671
O	-0.024918	-0.021670	-0.163495
H	-0.374411	-0.794502	-0.669119
H	0.186210	0.682577	-0.808492
O	2.387443	-3.551388	-1.645356
H	2.986195	-3.016663	-1.078294
H	1.673895	-3.820292	-1.047729
O	2.359849	-0.254747	1.069180
H	1.479866	-0.281889	0.626590
H	2.164632	-0.222027	2.034487
O	-1.703567	1.074492	1.639469
H	-2.197920	1.743767	1.105780
H	-1.092058	0.660233	0.985754
O	-0.916685	-2.217034	-1.473835
H	-0.559262	-2.945871	-0.918484
H	-0.353469	-2.203454	-2.278122
O	-2.893180	2.837870	-0.020820
H	-2.095214	3.378542	-0.179625
H	-2.933166	2.230082	-0.784023
O	-0.693084	0.663819	-3.574923
H	-0.323615	-0.226394	-3.546423
H	-0.081522	1.190233	-3.028318
O	-0.487844	4.132102	-0.437137
H	0.141928	4.128801	0.331848
H	-0.416699	5.005451	-0.835237
O	-3.529936	-1.594807	-0.991855
H	-2.658728	-1.957570	-1.242414
H	-3.469060	-0.676614	-1.312980
O	-2.992725	0.949220	-2.094880
H	-3.649093	1.193934	-2.754958
H	-2.162128	0.805369	-2.603980
O	0.133675	-4.104837	0.170945
H	-0.436952	-4.879705	0.175830
H	-0.099445	-3.592584	0.985378
O	2.924943	2.200986	0.081496
H	2.804961	1.312349	0.490519
H	3.868787	2.294805	-0.079556

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.988044
O1	H2	0.962076
H4	O15	0.987681
H5	O13	0.978145
H6	O17	0.962270
O7	H11	0.976374
O7	H8	0.980718
O9	H12	0.982939
O9	H10	0.961966
O13	H14	0.975974
O15	H16	0.962457
O17	H18	0.981802
O19	H21	0.976584
O19	H20	0.981264
O22	H24	0.962711
O22	H23	0.992760
O25	H27	0.978039
O25	H26	0.987456
O28	H30	0.968823
O28	H29	0.982850
O31	H33	0.985392
O31	H32	0.985390
O34	H36	0.986355
O34	H35	0.988503
O37	H39	0.981975
O37	H38	0.983549
O40	H41	0.976880
O40	H42	0.976465
O43	H45	0.974626
O43	H44	0.964261
O46	H48	0.962436
O46	H47	0.993963
O49	H51	0.974631
O49	H50	0.976412
O52	H54	0.984768
O52	H53	0.962500
O55	H57	0.989974
O55	H56	0.962320
O58	H59	0.985582
O58	H60	0.962071

Solvation input


CPCM Dielectric	-0.13102456Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80310218	Eh
Nuclear Repulsion	2390.56740636	Eh
Electronic Energy	-3916.37050853	Eh
One Electron Energy	-6872.33702631	Eh
Two Electron Energy	2955.96651778	Eh
Potential Energy	-3041.89937692	Eh
Kinetic Energy	1516.09627475	Eh
Virial Ratio	2.00640251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01822	0.48061	1.49883
y	0.19722	0.39644	0.59367
z	-0.27773	0.01882	-0.25891
μ [Debye]			4.15020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80310218	Eh
Dispersion correction	-0.02971191	Eh
Final Single Point Energy	-1525.63293855	Eh
CPCM Dielectric	-0.13102456	Eh
Nuclear Repulsion	2390.56740636	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.956886	-2.151569	-3.462282
H	0.725436	-2.804673	-4.129843
H	1.557647	-2.627759	-2.838998
H	-1.427085	-2.172802	2.026602
H	0.874000	3.364673	2.189175
H	1.111622	-0.755198	3.905079
O	0.831301	2.132370	-1.774535
H	0.317379	2.868187	-1.379256
O	4.009528	-2.146403	0.045694
H	4.147859	-2.796849	0.740749
H	1.678361	2.139467	-1.289021
H	3.410121	-1.479328	0.448166
O	1.292284	3.958981	1.534486
H	1.947510	3.396801	1.079371
O	-0.539181	-2.548855	2.240190
H	0.070098	-1.814767	2.112229
O	1.706437	-0.025807	3.704203
H	1.118005	0.755027	3.615750
O	-2.953927	-1.412623	1.712700
H	-3.189576	-1.508700	0.765035
H	-2.635085	-0.491924	1.778604
O	0.100340	2.141977	3.262617
H	-0.622130	1.773559	2.689972
H	-0.339192	2.505098	4.038355
O	-0.025483	-0.021353	-0.163699
H	-0.373512	-0.794051	-0.670436
H	0.187003	0.683210	-0.807892
O	2.389021	-3.553657	-1.644273
H	2.984859	-3.015817	-1.077121
H	1.672611	-3.819394	-1.048642
O	2.359924	-0.255462	1.068233
H	1.479608	-0.281222	0.626224
H	2.165296	-0.221938	2.033564
O	-1.704013	1.073993	1.639533
H	-2.197953	1.744498	1.106954
H	-1.092525	0.660752	0.985192
O	-0.915953	-2.216421	-1.474492
H	-0.560897	-2.945147	-0.917455
H	-0.351421	-2.205061	-2.277944
O	-2.893343	2.837873	-0.020441
H	-2.095064	3.378085	-0.179284
H	-2.933993	2.230451	-0.783894
O	-0.693543	0.665542	-3.575261
H	-0.325753	-0.225457	-3.549364
H	-0.080651	1.189306	-3.027663
O	-0.487801	4.132222	-0.437209
H	0.141921	4.128359	0.331823
H	-0.417248	5.006162	-0.834119
O	-3.529501	-1.595567	-0.992466
H	-2.657803	-1.956171	-1.244197
H	-3.470505	-0.676619	-1.311880
O	-2.992718	0.948965	-2.094549
H	-3.650491	1.193337	-2.753416
H	-2.162638	0.807319	-2.605017
O	0.133285	-4.105031	0.170286
H	-0.437173	-4.880012	0.175718
H	-0.100016	-3.592401	0.984382
O	2.925037	2.201098	0.081159
H	2.804967	1.312623	0.490448
H	3.868892	2.294815	-0.079878

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.988005
O1	H2	0.962160
H4	O15	0.987628
H5	O13	0.978152
H6	O17	0.962376
O7	H11	0.976363
O7	H8	0.980708
O9	H12	0.982986
O9	H10	0.961934
O13	H14	0.975960
O15	H16	0.962538
O17	H18	0.981722
O19	H21	0.976571
O19	H20	0.981239
O22	H24	0.962712
O22	H23	0.992782
O25	H27	0.978031
O25	H26	0.987405
O28	H30	0.968832
O28	H29	0.982831
O31	H33	0.985326
O31	H32	0.985389
O34	H36	0.986330
O34	H35	0.988531
O37	H39	0.982019
O37	H38	0.983563
O40	H41	0.976888
O40	H42	0.976460
O43	H45	0.974592
O43	H44	0.964271
O46	H48	0.962438
O46	H47	0.993969
O49	H51	0.974665
O49	H50	0.976351
O52	H54	0.984720
O52	H53	0.962543
O55	H57	0.989935
O55	H56	0.962314
O58	H59	0.985557
O58	H60	0.962070

Solvation input


CPCM Dielectric	-0.13109263Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80302365	Eh
Nuclear Repulsion	2390.43836339	Eh
Electronic Energy	-3916.24138704	Eh
One Electron Energy	-6872.08119166	Eh
Two Electron Energy	2955.83980461	Eh
Potential Energy	-3041.89876575	Eh
Kinetic Energy	1516.09574209	Eh
Virial Ratio	2.00640282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00326	0.47986	1.48312
y	0.20467	0.39777	0.60244
z	-0.26778	0.01990	-0.24787
μ [Debye]			4.11742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80302365	Eh
Dispersion correction	-0.02970757	Eh
Final Single Point Energy	-1525.63289993	Eh
CPCM Dielectric	-0.13109263	Eh
Nuclear Repulsion	2390.43836339	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.955945	-2.151752	-3.462731
H	0.727200	-2.806469	-4.129596
H	1.557132	-2.625310	-2.837860
H	-1.426959	-2.172710	2.026308
H	0.874449	3.364345	2.189366
H	1.109928	-0.754684	3.903863
O	0.831079	2.132259	-1.774524
H	0.317583	2.868504	-1.379478
O	4.009123	-2.146265	0.045666
H	4.148949	-2.796725	0.740425
H	1.678374	2.139427	-1.289407
H	3.408881	-1.480356	0.448719
O	1.292194	3.958934	1.534600
H	1.947566	3.397152	1.079198
O	-0.539280	-2.548844	2.240669
H	0.070346	-1.815229	2.111670
O	1.706521	-0.026299	3.704778
H	1.119849	0.755838	3.615743
O	-2.954021	-1.412659	1.712835
H	-3.189522	-1.509277	0.765184
H	-2.634814	-0.492059	1.778184
O	0.100373	2.141750	3.262778
H	-0.622050	1.774112	2.689598
H	-0.339318	2.504887	4.038418
O	-0.025378	-0.021313	-0.163657
H	-0.374055	-0.794039	-0.669955
H	0.186527	0.683165	-0.808111
O	2.387784	-3.552831	-1.644586
H	2.987090	-3.018691	-1.077577
H	1.673467	-3.820132	-1.047174
O	2.359935	-0.255323	1.068411
H	1.479851	-0.281344	0.625948
H	2.164806	-0.222096	2.033654
O	-1.703976	1.074073	1.639655
H	-2.198494	1.743861	1.106723
H	-1.092527	0.660620	0.985404
O	-0.916064	-2.216429	-1.474526
H	-0.559463	-2.945115	-0.918462
H	-0.352051	-2.203383	-2.278331
O	-2.893483	2.838006	-0.020296
H	-2.095272	3.378374	-0.178928
H	-2.933691	2.230466	-0.783674
O	-0.693812	0.665367	-3.575481
H	-0.325031	-0.225138	-3.548045
H	-0.081663	1.190808	-3.028594
O	-0.487916	4.132223	-0.436997
H	0.141948	4.128575	0.331913
H	-0.417265	5.005995	-0.834265
O	-3.529620	-1.595461	-0.992335
H	-2.657989	-1.956883	-1.243225
H	-3.469911	-0.676899	-1.312631
O	-2.992930	0.949393	-2.094637
H	-3.650385	1.193831	-2.753779
H	-2.162787	0.806963	-2.604812
O	0.132925	-4.105016	0.170472
H	-0.437858	-4.879761	0.175590
H	-0.100160	-3.592567	0.984762
O	2.925026	2.201211	0.081086
H	2.805096	1.312590	0.490055
H	3.868857	2.295043	-0.080033

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.988001
O1	H2	0.962127
H4	O15	0.987624
H5	O13	0.978144
H6	O17	0.962342
O7	H11	0.976370
O7	H8	0.980712
O9	H12	0.982943
O9	H10	0.961946
O13	H14	0.975962
O15	H16	0.962536
O17	H18	0.981758
O19	H21	0.976559
O19	H20	0.981243
O22	H24	0.962712
O22	H23	0.992768
O25	H27	0.978015
O25	H26	0.987430
O28	H30	0.968814
O28	H29	0.982839
O31	H33	0.985329
O31	H32	0.985393
O34	H36	0.986335
O34	H35	0.988524
O37	H39	0.982030
O37	H38	0.983542
O40	H41	0.976884
O40	H42	0.976457
O43	H45	0.974628
O43	H44	0.964236
O46	H48	0.962440
O46	H47	0.993964
O49	H51	0.974634
O49	H50	0.976377
O52	H54	0.984735
O52	H53	0.962531
O55	H57	0.989950
O55	H56	0.962315
O58	H59	0.985538
O58	H60	0.962071

Solvation input


CPCM Dielectric	-0.13101603Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80308906	Eh
Nuclear Repulsion	2390.41825612	Eh
Electronic Energy	-3916.22134518	Eh
One Electron Energy	-6872.04169085	Eh
Two Electron Energy	2955.82034567	Eh
Potential Energy	-3041.89953661	Eh
Kinetic Energy	1516.09644755	Eh
Virial Ratio	2.00640239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01363	0.48041	1.49404
y	0.20280	0.39718	0.59998
z	-0.27100	0.01925	-0.25174
μ [Debye]			4.14204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80308906	Eh
Dispersion correction	-0.02970706	Eh
Final Single Point Energy	-1525.63296532	Eh
CPCM Dielectric	-0.13101603	Eh
Nuclear Repulsion	2390.41825612	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.957306	-2.152668	-3.461844
H	0.727167	-2.805625	-4.129936
H	1.558324	-2.628419	-2.838506
H	-1.426874	-2.173057	2.026494
H	0.874542	3.364397	2.189397
H	1.111314	-0.754668	3.904307
O	0.831220	2.132549	-1.774777
H	0.317460	2.868598	-1.379693
O	4.009170	-2.146608	0.046154
H	4.148435	-2.797492	0.740656
H	1.678468	2.139921	-1.289605
H	3.409613	-1.480343	0.449584
O	1.292264	3.958939	1.534587
H	1.947641	3.397140	1.079219
O	-0.539118	-2.549040	2.240857
H	0.070370	-1.815366	2.111775
O	1.707036	-0.025730	3.704764
H	1.119531	0.755717	3.615013
O	-2.953883	-1.413051	1.712762
H	-3.189342	-1.509873	0.765126
H	-2.634781	-0.492405	1.777958
O	0.100100	2.141899	3.262660
H	-0.622413	1.774093	2.689748
H	-0.339428	2.504995	4.038410
O	-0.025309	-0.020862	-0.163726
H	-0.374240	-0.793660	-0.669797
H	0.186180	0.683566	-0.808344
O	2.388690	-3.554464	-1.643634
H	2.985587	-3.017783	-1.076503
H	1.673307	-3.821439	-1.047315
O	2.359896	-0.255283	1.068158
H	1.479863	-0.281738	0.625646
H	2.164643	-0.222085	2.033400
O	-1.704202	1.073980	1.639797
H	-2.198750	1.743551	1.106669
H	-1.092770	0.660334	0.985632
O	-0.915674	-2.215753	-1.474920
H	-0.559498	-2.944744	-0.919001
H	-0.351406	-2.202699	-2.278511
O	-2.893561	2.838286	-0.019905
H	-2.095424	3.378625	-0.178941
H	-2.933978	2.230557	-0.783121
O	-0.694391	0.666450	-3.575712
H	-0.326341	-0.224359	-3.548941
H	-0.081821	1.191054	-3.028467
O	-0.487953	4.132252	-0.436852
H	0.141971	4.128778	0.331995
H	-0.417423	5.006010	-0.834176
O	-3.529368	-1.595606	-0.992452
H	-2.657780	-1.957017	-1.243598
H	-3.469741	-0.677061	-1.312703
O	-2.993457	0.949854	-2.094535
H	-3.650672	1.194283	-2.753883
H	-2.163121	0.807224	-2.604396
O	0.132350	-4.104720	0.170138
H	-0.438396	-4.879498	0.175781
H	-0.099637	-3.592443	0.984873
O	2.925135	2.201360	0.080904
H	2.805275	1.312632	0.489581
H	3.868955	2.295230	-0.080269

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987984
O1	H2	0.962114
H4	O15	0.987636
H5	O13	0.978135
H6	O17	0.962316
O7	H11	0.976358
O7	H8	0.980719
O9	H12	0.982921
O9	H10	0.961966
O13	H14	0.975960
O15	H16	0.962505
O17	H18	0.981772
O19	H21	0.976558
O19	H20	0.981239
O22	H24	0.962711
O22	H23	0.992741
O25	H27	0.977997
O25	H26	0.987460
O28	H30	0.968837
O28	H29	0.982828
O31	H33	0.985352
O31	H32	0.985381
O34	H36	0.986349
O34	H35	0.988498
O37	H39	0.982002
O37	H38	0.983532
O40	H41	0.976873
O40	H42	0.976456
O43	H45	0.974643
O43	H44	0.964219
O46	H48	0.962442
O46	H47	0.993953
O49	H51	0.974598
O49	H50	0.976400
O52	H54	0.984764
O52	H53	0.962506
O55	H57	0.989969
O55	H56	0.962322
O58	H59	0.985505
O58	H60	0.962073

Solvation input


CPCM Dielectric	-0.13106386Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80301300	Eh
Nuclear Repulsion	2390.33460140	Eh
Electronic Energy	-3916.13761440	Eh
One Electron Energy	-6871.87341070	Eh
Two Electron Energy	2955.73579630	Eh
Potential Energy	-3041.89893297	Eh
Kinetic Energy	1516.09591997	Eh
Virial Ratio	2.00640269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00907	0.47980	1.48887
y	0.20090	0.39768	0.59858
z	-0.27409	0.01903	-0.25506
μ [Debye]			4.13001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.803013	Eh
Dispersion correction	-0.02970458	Eh
Final Single Point Energy	-1525.63291468	Eh
CPCM Dielectric	-0.13106386	Eh
Nuclear Repulsion	2390.3346014	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.959351	-2.153801	-3.462215
H	0.728001	-2.808340	-4.128328
H	1.559306	-2.628812	-2.837265
H	-1.426563	-2.173424	2.026832
H	0.874323	3.364539	2.189211
H	1.113564	-0.754366	3.905694
O	0.831343	2.133345	-1.775534
H	0.317598	2.869196	-1.380091
O	4.009349	-2.148105	0.047247
H	4.147197	-2.798056	0.742911
H	1.678467	2.140253	-1.290165
H	3.409108	-1.481276	0.448739
O	1.292468	3.958943	1.534549
H	1.947712	3.396923	1.079282
O	-0.538713	-2.549353	2.240884
H	0.070511	-1.815199	2.113334
O	1.707846	-0.024942	3.703620
H	1.119328	0.755851	3.614891
O	-2.953586	-1.414092	1.712333
H	-3.188961	-1.510339	0.764637
H	-2.635085	-0.493286	1.778261
O	0.099696	2.141929	3.262491
H	-0.622802	1.773452	2.690004
H	-0.339803	2.505276	4.038141
O	-0.025773	-0.019993	-0.164092
H	-0.373621	-0.792828	-0.670871
H	0.186434	0.684579	-0.808292
O	2.388916	-3.556497	-1.642749
H	2.987098	-3.021008	-1.075833
H	1.673014	-3.821771	-1.046285
O	2.359815	-0.255652	1.067114
H	1.479342	-0.281317	0.625459
H	2.165419	-0.221889	2.032505
O	-1.704866	1.073405	1.639999
H	-2.198919	1.743853	1.107537
H	-1.093390	0.660366	0.985499
O	-0.914416	-2.214589	-1.475966
H	-0.560034	-2.943610	-0.918905
H	-0.349214	-2.203322	-2.278959
O	-2.893887	2.838483	-0.019228
H	-2.095594	3.378639	-0.178115
H	-2.934528	2.231075	-0.782679
O	-0.695474	0.668556	-3.576256
H	-0.328459	-0.222689	-3.550834
H	-0.082195	1.191757	-3.028455
O	-0.488055	4.132359	-0.436696
H	0.141880	4.128584	0.332142
H	-0.417987	5.006519	-0.833216
O	-3.528620	-1.596325	-0.993151
H	-2.656673	-1.956279	-1.245131
H	-3.470264	-0.677289	-1.312182
O	-2.994101	0.950203	-2.094115
H	-3.652228	1.194483	-2.752613
H	-2.164127	0.808755	-2.604882
O	0.131704	-4.104411	0.169698
H	-0.438848	-4.879344	0.175145
H	-0.100767	-3.592170	0.984299
O	2.925305	2.201520	0.080263
H	2.805362	1.312954	0.489175
H	3.869152	2.295301	-0.080789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.988000
O1	H2	0.962107
H4	O15	0.987633
H5	O13	0.978133
H6	O17	0.962322
O7	H11	0.976345
O7	H8	0.980707
O9	H12	0.982927
O9	H10	0.961970
O13	H14	0.975950
O15	H16	0.962499
O17	H18	0.981766
O19	H21	0.976562
O19	H20	0.981220
O22	H24	0.962711
O22	H23	0.992734
O25	H27	0.977981
O25	H26	0.987470
O28	H30	0.968842
O28	H29	0.982835
O31	H33	0.985347
O31	H32	0.985368
O34	H36	0.986344
O34	H35	0.988486
O37	H39	0.982027
O37	H38	0.983552
O40	H41	0.976875
O40	H42	0.976449
O43	H45	0.974647
O43	H44	0.964191
O46	H48	0.962441
O46	H47	0.993954
O49	H51	0.974584
O49	H50	0.976398
O52	H54	0.984757
O52	H53	0.962509
O55	H57	0.989954
O55	H56	0.962331
O58	H59	0.985467
O58	H60	0.962071

Solvation input


CPCM Dielectric	-0.13105523Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80300777	Eh
Nuclear Repulsion	2390.19300248	Eh
Electronic Energy	-3915.99601025	Eh
One Electron Energy	-6871.59403838	Eh
Two Electron Energy	2955.59802812	Eh
Potential Energy	-3041.89928118	Eh
Kinetic Energy	1516.09627341	Eh
Virial Ratio	2.00640245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00395	0.47900	1.48295
y	0.20291	0.39856	0.60147
z	-0.26351	0.01976	-0.24375
μ [Debye]			4.11451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80300777	Eh
Dispersion correction	-0.02969982	Eh
Final Single Point Energy	-1525.63294696	Eh
CPCM Dielectric	-0.13105523	Eh
Nuclear Repulsion	2390.19300248	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.959716	-2.154622	-3.461466
H	0.728673	-2.808404	-4.128456
H	1.560128	-2.630164	-2.837395
H	-1.426429	-2.173400	2.026491
H	0.874467	3.364239	2.189233
H	1.112866	-0.753913	3.904861
O	0.831101	2.133562	-1.775683
H	0.317738	2.869629	-1.380180
O	4.009162	-2.148800	0.047652
H	4.147372	-2.798486	0.743468
H	1.678416	2.140302	-1.290618
H	3.409434	-1.481565	0.449286
O	1.292430	3.958850	1.534642
H	1.947692	3.397054	1.079127
O	-0.538717	-2.549398	2.240963
H	0.070678	-1.815327	2.113543
O	1.708092	-0.025039	3.703595
H	1.120539	0.756508	3.615329
O	-2.953649	-1.414318	1.712285
H	-3.188743	-1.510764	0.764534
H	-2.635003	-0.493564	1.778073
O	0.099755	2.141667	3.262634
H	-0.622610	1.773908	2.689489
H	-0.340034	2.505021	4.038117
O	-0.025872	-0.019877	-0.164157
H	-0.373708	-0.792612	-0.671102
H	0.186512	0.684723	-0.808283
O	2.389224	-3.557435	-1.642206
H	2.986448	-3.021094	-1.075134
H	1.673083	-3.822968	-1.046133
O	2.359972	-0.255735	1.067055
H	1.479838	-0.280918	0.624642
H	2.164856	-0.222051	2.032269
O	-1.704890	1.073242	1.640057
H	-2.199442	1.743519	1.107809
H	-1.093352	0.660641	0.985359
O	-0.914329	-2.214565	-1.475914
H	-0.558777	-2.943318	-0.919281
H	-0.349269	-2.202143	-2.279053
O	-2.894084	2.838511	-0.018937
H	-2.095659	3.378557	-0.177588
H	-2.934805	2.231351	-0.782580
O	-0.696038	0.668890	-3.576418
H	-0.328205	-0.221957	-3.550196
H	-0.083145	1.193205	-3.029253
O	-0.488219	4.132416	-0.436565
H	0.141798	4.128492	0.332214
H	-0.418078	5.006589	-0.833038
O	-3.528566	-1.596425	-0.993277
H	-2.656524	-1.956519	-1.244656
H	-3.470079	-0.677541	-1.312726
O	-2.994373	0.950415	-2.093938
H	-3.652729	1.194716	-2.752225
H	-2.164525	0.809373	-2.604959
O	0.131548	-4.104559	0.169678
H	-0.439553	-4.879069	0.175143
H	-0.100786	-3.591963	0.984113
O	2.925240	2.201550	0.080069
H	2.805413	1.312880	0.488814
H	3.869059	2.295428	-0.081114

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987977
O1	H2	0.962127
H4	O15	0.987626
H5	O13	0.978133
H6	O17	0.962320
O7	H11	0.976359
O7	H8	0.980693
O9	H12	0.982948
O9	H10	0.961953
O13	H14	0.975949
O15	H16	0.962527
O17	H18	0.981746
O19	H21	0.976551
O19	H20	0.981225
O22	H24	0.962712
O22	H23	0.992750
O25	H27	0.977991
O25	H26	0.987473
O28	H30	0.968849
O28	H29	0.982807
O31	H33	0.985314
O31	H32	0.985393
O34	H36	0.986330
O34	H35	0.988504
O37	H39	0.982079
O37	H38	0.983534
O40	H41	0.976884
O40	H42	0.976449
O43	H45	0.974645
O43	H44	0.964156
O46	H48	0.962439
O46	H47	0.993961
O49	H51	0.974585
O49	H50	0.976379
O52	H54	0.984725
O52	H53	0.962527
O55	H57	0.989969
O55	H56	0.962316
O58	H59	0.985477
O58	H60	0.962074

Solvation input


CPCM Dielectric	-0.13105979Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80298777	Eh
Nuclear Repulsion	2390.14629650	Eh
Electronic Energy	-3915.94928427	Eh
One Electron Energy	-6871.49902525	Eh
Two Electron Energy	2955.54974098	Eh
Potential Energy	-3041.89911329	Eh
Kinetic Energy	1516.09612552	Eh
Virial Ratio	2.00640254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00594	0.47901	1.48495
y	0.20954	0.39924	0.60877
z	-0.26818	0.01912	-0.24907
μ [Debye]			4.12815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80298777	Eh
Dispersion correction	-0.02969863	Eh
Final Single Point Energy	-1525.6329357	Eh
CPCM Dielectric	-0.13105979	Eh
Nuclear Repulsion	2390.1462965	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.961132	-2.155839	-3.461001
H	0.729744	-2.809616	-4.127888
H	1.561120	-2.631735	-2.836834
H	-1.426277	-2.173850	2.026509
H	0.874541	3.364120	2.189227
H	1.114608	-0.753745	3.905187
O	0.831087	2.134186	-1.776016
H	0.317507	2.870010	-1.380347
O	4.009058	-2.149752	0.048597
H	4.147027	-2.799472	0.744428
H	1.678465	2.141167	-1.291074
H	3.408951	-1.482675	0.449925
O	1.292455	3.958754	1.534639
H	1.947719	3.397014	1.079069
O	-0.538484	-2.549584	2.241127
H	0.070778	-1.815432	2.113484
O	1.708852	-0.024201	3.703388
H	1.120206	0.756410	3.614421
O	-2.953463	-1.414855	1.712039
H	-3.188352	-1.511692	0.764274
H	-2.634962	-0.494041	1.777540
O	0.099524	2.141764	3.262458
H	-0.622962	1.773635	2.689713
H	-0.340053	2.505029	4.038103
O	-0.025787	-0.019256	-0.164331
H	-0.373869	-0.792000	-0.671142
H	0.186191	0.685350	-0.808584
O	2.389400	-3.559018	-1.641232
H	2.987002	-3.023041	-1.074231
H	1.673292	-3.824361	-1.045028
O	2.360053	-0.255763	1.066658
H	1.479912	-0.280917	0.624261
H	2.164982	-0.221763	2.031867
O	-1.705127	1.073077	1.640160
H	-2.199949	1.743144	1.107916
H	-1.093569	0.660584	0.985403
O	-0.913591	-2.213604	-1.476502
H	-0.558602	-2.942669	-0.919938
H	-0.348061	-2.201212	-2.279373
O	-2.894409	2.838871	-0.018336
H	-2.095975	3.378802	-0.177298
H	-2.935306	2.231486	-0.781793
O	-0.697091	0.670750	-3.576764
H	-0.330165	-0.220471	-3.551410
H	-0.083615	1.193920	-3.029167
O	-0.488436	4.132524	-0.436287
H	0.141792	4.128680	0.332309
H	-0.418497	5.006710	-0.832773
O	-3.528080	-1.596617	-0.993656
H	-2.656004	-1.956470	-1.245246
H	-3.469897	-0.677683	-1.312988
O	-2.995187	0.951083	-2.093621
H	-3.653461	1.195396	-2.751977
H	-2.165269	0.810143	-2.604537
O	0.130706	-4.104187	0.169171
H	-0.440384	-4.878691	0.175287
H	-0.100226	-3.591835	0.984198
O	2.925325	2.201705	0.079735
H	2.805626	1.312766	0.487900
H	3.869110	2.295705	-0.081588

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987951
O1	H2	0.962135
H4	O15	0.987630
H5	O13	0.978124
H6	O17	0.962332
O7	H11	0.976354
O7	H8	0.980691
O9	H12	0.982947
O9	H10	0.961952
O13	H14	0.975944
O15	H16	0.962534
O17	H18	0.981719
O19	H21	0.976541
O19	H20	0.981228
O22	H24	0.962712
O22	H23	0.992745
O25	H27	0.977991
O25	H26	0.987498
O28	H30	0.968853
O28	H29	0.982797
O31	H33	0.985311
O31	H32	0.985391
O34	H36	0.986337
O34	H35	0.988495
O37	H39	0.982130
O37	H38	0.983522
O40	H41	0.976878
O40	H42	0.976451
O43	H45	0.974639
O43	H44	0.964133
O46	H48	0.962442
O46	H47	0.993953
O49	H51	0.974576
O49	H50	0.976375
O52	H54	0.984715
O52	H53	0.962521
O55	H57	0.990002
O55	H56	0.962308
O58	H59	0.985464
O58	H60	0.962077

Solvation input


CPCM Dielectric	-0.13106847Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80296786	Eh
Nuclear Repulsion	2390.05120661	Eh
Electronic Energy	-3915.85417447	Eh
One Electron Energy	-6871.31010319	Eh
Two Electron Energy	2955.45592872	Eh
Potential Energy	-3041.89936035	Eh
Kinetic Energy	1516.09639249	Eh
Virial Ratio	2.00640235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00486	0.47829	1.48315
y	0.20528	0.39952	0.60480
z	-0.26856	0.01908	-0.24947
μ [Debye]			4.12035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80296786	Eh
Dispersion correction	-0.02969573	Eh
Final Single Point Energy	-1525.63294093	Eh
CPCM Dielectric	-0.13106847	Eh
Nuclear Repulsion	2390.05120661	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF14_orca
O	0.961132	-2.155839	-3.461001
H	0.729744	-2.809616	-4.127888
H	1.561120	-2.631735	-2.836834
H	-1.426277	-2.173850	2.026509
H	0.874541	3.364120	2.189227
H	1.114608	-0.753745	3.905187
O	0.831087	2.134186	-1.776016
H	0.317507	2.870010	-1.380347
O	4.009058	-2.149752	0.048597
H	4.147027	-2.799472	0.744428
H	1.678465	2.141167	-1.291074
H	3.408951	-1.482675	0.449925
O	1.292455	3.958754	1.534639
H	1.947719	3.397014	1.079069
O	-0.538484	-2.549584	2.241127
H	0.070778	-1.815432	2.113484
O	1.708852	-0.024201	3.703388
H	1.120206	0.756410	3.614421
O	-2.953463	-1.414855	1.712039
H	-3.188352	-1.511692	0.764274
H	-2.634962	-0.494041	1.777540
O	0.099524	2.141764	3.262458
H	-0.622962	1.773635	2.689713
H	-0.340053	2.505029	4.038103
O	-0.025787	-0.019256	-0.164331
H	-0.373869	-0.792000	-0.671142
H	0.186191	0.685350	-0.808584
O	2.389400	-3.559018	-1.641232
H	2.987002	-3.023041	-1.074231
H	1.673292	-3.824361	-1.045028
O	2.360053	-0.255763	1.066658
H	1.479912	-0.280917	0.624261
H	2.164982	-0.221763	2.031867
O	-1.705127	1.073077	1.640160
H	-2.199949	1.743144	1.107916
H	-1.093569	0.660584	0.985403
O	-0.913591	-2.213604	-1.476502
H	-0.558602	-2.942669	-0.919938
H	-0.348061	-2.201212	-2.279373
O	-2.894409	2.838871	-0.018336
H	-2.095975	3.378802	-0.177298
H	-2.935306	2.231486	-0.781793
O	-0.697091	0.670750	-3.576764
H	-0.330165	-0.220471	-3.551410
H	-0.083615	1.193920	-3.029167
O	-0.488436	4.132524	-0.436287
H	0.141792	4.128680	0.332309
H	-0.418497	5.006710	-0.832773
O	-3.528080	-1.596617	-0.993656
H	-2.656004	-1.956470	-1.245246
H	-3.469897	-0.677683	-1.312988
O	-2.995187	0.951083	-2.093621
H	-3.653461	1.195396	-2.751977
H	-2.165269	0.810143	-2.604537
O	0.130706	-4.104187	0.169171
H	-0.440384	-4.878691	0.175287
H	-0.100226	-3.591835	0.984198
O	2.925325	2.201705	0.079735
H	2.805626	1.312766	0.487900
H	3.869110	2.295705	-0.081588

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987951
O1	H2	0.962135
H4	O15	0.987630
H5	O13	0.978124
H6	O17	0.962332
O7	H11	0.976354
O7	H8	0.980691
O9	H12	0.982947
O9	H10	0.961952
O13	H14	0.975944
O15	H16	0.962534
O17	H18	0.981719
O19	H21	0.976541
O19	H20	0.981228
O22	H24	0.962712
O22	H23	0.992745
O25	H27	0.977991
O25	H26	0.987498
O28	H30	0.968853
O28	H29	0.982797
O31	H33	0.985311
O31	H32	0.985391
O34	H36	0.986337
O34	H35	0.988495
O37	H39	0.982130
O37	H38	0.983522
O40	H41	0.976878
O40	H42	0.976451
O43	H45	0.974639
O43	H44	0.964133
O46	H48	0.962442
O46	H47	0.993953
O49	H51	0.974576
O49	H50	0.976375
O52	H54	0.984715
O52	H53	0.962521
O55	H57	0.990002
O55	H56	0.962308
O58	H59	0.985464
O58	H60	0.962077

Solvation input


CPCM Dielectric	-0.13106588Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80297179	Eh
Nuclear Repulsion	2390.05120661	Eh
Electronic Energy	-3915.85417840	Eh
One Electron Energy	-6871.31021572	Eh
Two Electron Energy	2955.45603732	Eh
Potential Energy	-3041.89947631	Eh
Kinetic Energy	1516.09650452	Eh
Virial Ratio	2.00640228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00486	0.47812	1.48298
y	0.20528	0.39975	0.60503
z	-0.26856	0.01906	-0.24950
μ [Debye]			4.12018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80297179	Eh
Dispersion correction	-0.02969573	Eh
Final Single Point Energy	-1525.63294487	Eh
CPCM Dielectric	-0.13106588	Eh
Nuclear Repulsion	2390.05120661	Eh

Report data

This HTML file

Title:	/20H2O/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497073
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances