/15H2O/15-agua/water CONF175

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.279922	3.418529	-0.903602
H	-0.636066	2.811857	1.466082
H	3.048917	1.260739	0.441866
O	3.082401	-0.468250	-0.250896
H	3.708194	-0.471658	-0.982529
O	-0.097455	1.757765	-2.653231
H	0.444603	2.395766	-2.150771
H	2.194841	-0.390898	-0.677836
H	-0.986356	1.833582	-2.240983
O	-0.999605	3.307537	0.720890
H	-0.225192	3.439124	0.138777
O	2.920767	2.161178	0.794325
H	2.265562	2.047200	1.513571
O	-2.421319	1.857716	-1.215933
H	-1.990716	2.268550	-0.441154
H	-2.555795	0.926008	-0.981375
O	-1.817880	-3.202399	-0.362259
H	-1.134425	-3.193076	-1.060953
H	-1.295847	-3.168304	0.456062
O	-2.933054	0.206543	1.883088
H	-2.962965	1.153676	1.710325
H	-3.155420	-0.202109	1.017276
O	-3.137479	-0.885168	-0.587292
H	-4.015413	-1.128744	-0.896027
H	-2.629399	-1.733578	-0.518280
O	2.301956	-3.254019	0.085572
H	2.680174	-2.358178	0.065153
H	1.772935	-3.295298	-0.728965
O	0.585277	-0.396679	-1.233616
H	0.331659	0.386926	-1.785967
H	0.126972	-0.303653	-0.371186
O	0.161297	-2.935876	1.717800
H	0.313963	-3.332014	2.581405
H	0.981556	-3.093146	1.191608
O	-0.292327	-0.291601	1.384940
H	-0.114494	-1.229915	1.619157
H	-1.237307	-0.130323	1.603790
O	0.373086	-2.937554	-2.024253
H	0.422247	-1.969066	-1.840525
H	0.400867	-3.027172	-2.981706
O	0.855715	1.797293	2.566488
H	0.972490	1.646631	3.509152
H	1.654909	4.280679	-1.106574
H	0.490077	0.956503	2.202648
H	1.936586	2.963000	-0.316809

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	H43	0.961829
O1	H45	0.991484
H2	O10	0.966007
H3	O12	0.975418
O4	H8	0.987939
O4	H5	0.962764
O6	H9	0.982772
O6	H7	0.976390
O10	H11	0.977694
O12	H13	0.979591
O14	H15	0.976978
O14	H16	0.970145
O17	H19	0.971252
O17	H18	0.977431
O20	H21	0.963225
O20	H22	0.982890
O23	H25	0.991316
O23	H24	0.961985
O26	H28	0.972130
O26	H27	0.972624
O29	H30	0.991691
O29	H31	0.981062
O32	H33	0.962313
O32	H34	0.987136
O35	H37	0.983307
O35	H36	0.983319
O38	H39	0.986986
O38	H40	0.962039
O41	H42	0.961744
O41	H44	0.986407

Solvation input


CPCM Dielectric	-0.09834051Eh
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	-1144.34222813	Eh
Nuclear Repulsion	1473.12994310	Eh
Electronic Energy	-2617.47217123	Eh
One Electron Energy	-4515.70720729	Eh
Two Electron Energy	1898.23503606	Eh
Potential Energy	-2281.42318524	Eh
Kinetic Energy	1137.08095711	Eh
Virial Ratio	2.00638589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90274	0.11188	1.01462
y	-0.77153	-0.48222	-1.25376
z	0.49208	0.13823	0.63032
μ [Debye]			4.40153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34222813	Eh
Dispersion correction	-0.0211505	Eh
Final Single Point Energy	-1144.21683076	Eh
CPCM Dielectric	-0.09834051	Eh
Nuclear Repulsion	1473.1299431	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.279928	3.419044	-0.902258
H	-0.636442	2.816612	1.469390
H	3.049200	1.261834	0.440276
O	3.081839	-0.467066	-0.251759
H	3.708274	-0.471074	-0.983011
O	-0.097205	1.759303	-2.653438
H	0.444002	2.397100	-2.149985
H	2.194598	-0.393014	-0.679884
H	-0.986694	1.834271	-2.242002
O	-0.999775	3.304916	0.718794
H	-0.223315	3.439516	0.141350
O	2.921435	2.161409	0.795325
H	2.266346	2.045511	1.514316
O	-2.423010	1.856561	-1.216775
H	-1.993021	2.271861	-0.443430
H	-2.553048	0.924904	-0.979365
O	-1.817733	-3.203995	-0.361124
H	-1.134559	-3.194393	-1.060217
H	-1.295289	-3.166197	0.456892
O	-2.934873	0.205636	1.880659
H	-2.963211	1.152539	1.708975
H	-3.157155	-0.201278	1.014257
O	-3.137968	-0.886595	-0.588542
H	-4.015800	-1.131327	-0.896636
H	-2.630019	-1.734699	-0.516664
O	2.302768	-3.252391	0.086436
H	2.679621	-2.355900	0.063619
H	1.773322	-3.296279	-0.727851
O	0.584148	-0.396488	-1.234263
H	0.333056	0.387300	-1.787459
H	0.124542	-0.302474	-0.372713
O	0.162221	-2.934108	1.719061
H	0.315847	-3.328541	2.583014
H	0.979194	-3.098800	1.189697
O	-0.292828	-0.290631	1.382940
H	-0.113523	-1.228346	1.618012
H	-1.235896	-0.127393	1.609166
O	0.372742	-2.938026	-2.023603
H	0.422371	-1.969427	-1.841167
H	0.401189	-3.028966	-2.981078
O	0.857248	1.796413	2.568249
H	0.975639	1.641732	3.510090
H	1.657569	4.280501	-1.104203
H	0.486586	0.958648	2.202017
H	1.936136	2.959906	-0.317819

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	H43	0.962030
O1	H45	0.991456
H2	O10	0.966357
H3	O12	0.975510
O4	H8	0.987913
O4	H5	0.962895
O6	H9	0.982899
O6	H7	0.976297
O10	H11	0.976959
O12	H13	0.979552
O14	H15	0.977460
O14	H16	0.970185
O17	H19	0.971353
O17	H18	0.977522
O20	H21	0.962758
O20	H22	0.982670
O23	H25	0.991191
O23	H24	0.961980
O26	H28	0.972267
O26	H27	0.972746
O29	H30	0.991664
O29	H31	0.980992
O32	H33	0.962078
O32	H34	0.987317
O35	H37	0.983464
O35	H36	0.983218
O38	H39	0.986879
O38	H40	0.962205
O41	H42	0.961773
O41	H44	0.986593

Solvation input


CPCM Dielectric	-0.09828104Eh
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	-1144.34224635	Eh
Nuclear Repulsion	1473.08066207	Eh
Electronic Energy	-2617.42290841	Eh
One Electron Energy	-4515.62240937	Eh
Two Electron Energy	1898.19950095	Eh
Potential Energy	-2281.42281400	Eh
Kinetic Energy	1137.08056765	Eh
Virial Ratio	2.00638625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90864	0.11318	1.02183
y	-0.76896	-0.48107	-1.25003
z	0.49790	0.13752	0.63542
μ [Debye]			4.41019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34224635	Eh
Dispersion correction	-0.021147	Eh
Final Single Point Energy	-1144.21686916	Eh
CPCM Dielectric	-0.09828104	Eh
Nuclear Repulsion	1473.08066207	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.280791	3.418514	-0.901884
H	-0.636759	2.814577	1.468016
H	3.048649	1.260318	0.441135
O	3.081485	-0.468046	-0.252771
H	3.707163	-0.470777	-0.984689
O	-0.097198	1.759952	-2.653714
H	0.444456	2.397087	-2.149911
H	2.193935	-0.390834	-0.679675
H	-0.986562	1.835029	-2.242089
O	-0.999407	3.306954	0.719839
H	-0.224170	3.437907	0.139983
O	2.921843	2.160232	0.795689
H	2.266494	2.045494	1.514658
O	-2.423065	1.858210	-1.215996
H	-1.991134	2.271513	-0.442576
H	-2.553763	0.926229	-0.980179
O	-1.817536	-3.204357	-0.360640
H	-1.134160	-3.195085	-1.059547
H	-1.295279	-3.167055	0.457498
O	-2.935486	0.206783	1.880673
H	-2.964629	1.153158	1.706532
H	-3.155756	-0.202668	1.014928
O	-3.138129	-0.887028	-0.588290
H	-4.015934	-1.131505	-0.896686
H	-2.630291	-1.735221	-0.517496
O	2.302792	-3.252887	0.086304
H	2.680425	-2.356643	0.063701
H	1.773343	-3.295993	-0.727991
O	0.583609	-0.396390	-1.234709
H	0.331508	0.387096	-1.787798
H	0.124572	-0.302564	-0.372814
O	0.162280	-2.934558	1.718693
H	0.316024	-3.327542	2.583283
H	0.982476	-3.092630	1.192423
O	-0.293655	-0.290423	1.383355
H	-0.113702	-1.228146	1.617913
H	-1.237605	-0.128715	1.606844
O	0.372701	-2.938517	-2.023470
H	0.421526	-1.969879	-1.841174
H	0.400983	-3.029592	-2.980940
O	0.857059	1.796134	2.568840
H	0.976529	1.639974	3.510312
H	1.657325	4.280475	-1.103818
H	0.487921	0.958256	2.201339
H	1.936790	2.961280	-0.315815

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	H43	0.962046
O1	H45	0.991400
H2	O10	0.966291
H3	O12	0.975517
O4	H8	0.987904
O4	H5	0.962904
O6	H9	0.982873
O6	H7	0.976293
O10	H11	0.976921
O12	H13	0.979573
O14	H15	0.977529
O14	H16	0.970196
O17	H19	0.971336
O17	H18	0.977527
O20	H21	0.962705
O20	H22	0.982692
O23	H25	0.991132
O23	H24	0.961987
O26	H28	0.972240
O26	H27	0.972816
O29	H30	0.991621
O29	H31	0.981010
O32	H33	0.962076
O32	H34	0.987253
O35	H37	0.983432
O35	H36	0.983222
O38	H39	0.986851
O38	H40	0.962208
O41	H42	0.961784
O41	H44	0.986590

Solvation input


CPCM Dielectric	-0.09841563Eh
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	-1144.34220432	Eh
Nuclear Repulsion	1472.98743579	Eh
Electronic Energy	-2617.32964010	Eh
One Electron Energy	-4515.41441012	Eh
Two Electron Energy	1898.08477002	Eh
Potential Energy	-2281.42162203	Eh
Kinetic Energy	1137.07941771	Eh
Virial Ratio	2.00638723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91077	0.11358	1.02436
y	-0.77043	-0.48064	-1.25107
z	0.49237	0.13625	0.62862
μ [Debye]			4.40959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34220432	Eh
Dispersion correction	-0.02114684	Eh
Final Single Point Energy	-1144.21685051	Eh
CPCM Dielectric	-0.09841563	Eh
Nuclear Repulsion	1472.98743579	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.281235	3.418851	-0.900985
H	-0.638201	2.815277	1.468494
H	3.049341	1.259513	0.441602
O	3.080660	-0.467441	-0.253854
H	3.706796	-0.471129	-0.985329
O	-0.096706	1.761039	-2.654032
H	0.444794	2.398170	-2.150011
H	2.193311	-0.391596	-0.681402
H	-0.986008	1.835942	-2.242589
O	-1.000219	3.305794	0.718992
H	-0.223574	3.439223	0.141134
O	2.921971	2.159398	0.795929
H	2.267010	2.044317	1.515197
O	-2.422575	1.858607	-1.216569
H	-1.992197	2.272146	-0.442581
H	-2.553909	0.926913	-0.980345
O	-1.817051	-3.205070	-0.359212
H	-1.134114	-3.195386	-1.058519
H	-1.294354	-3.167539	0.458588
O	-2.935859	0.206506	1.879959
H	-2.965673	1.153359	1.707415
H	-3.156521	-0.201677	1.013619
O	-3.138317	-0.888028	-0.588719
H	-4.016036	-1.132950	-0.897033
H	-2.630325	-1.736060	-0.517382
O	2.303295	-3.252557	0.086206
H	2.679250	-2.355581	0.064624
H	1.774049	-3.295714	-0.728160
O	0.582716	-0.396344	-1.235688
H	0.330862	0.387525	-1.788224
H	0.124142	-0.302517	-0.373542
O	0.163903	-2.932173	1.719895
H	0.317951	-3.325583	2.584328
H	0.981821	-3.094644	1.191439
O	-0.294177	-0.289306	1.382885
H	-0.113662	-1.226844	1.617687
H	-1.238770	-0.128934	1.604251
O	0.372427	-2.939297	-2.023246
H	0.421151	-1.970606	-1.841277
H	0.400556	-3.030671	-2.980623
O	0.857961	1.795175	2.569369
H	0.977254	1.639018	3.510842
H	1.658468	4.280468	-1.102698
H	0.488695	0.957417	2.202020
H	1.937083	2.961110	-0.315162

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	H43	0.961965
O1	H45	0.991389
H2	O10	0.966135
H3	O12	0.975481
O4	H8	0.987896
O4	H5	0.962868
O6	H9	0.982728
O6	H7	0.976317
O10	H11	0.977190
O12	H13	0.979573
O14	H15	0.977393
O14	H16	0.970105
O17	H19	0.971297
O17	H18	0.977511
O20	H21	0.962908
O20	H22	0.982777
O23	H25	0.991112
O23	H24	0.961995
O26	H28	0.972191
O26	H27	0.972818
O29	H30	0.991553
O29	H31	0.981014
O32	H33	0.962157
O32	H34	0.987245
O35	H37	0.983350
O35	H36	0.983207
O38	H39	0.986838
O38	H40	0.962139
O41	H42	0.961763
O41	H44	0.986479

Solvation input


CPCM Dielectric	-0.09831644Eh
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	-1144.34223482	Eh
Nuclear Repulsion	1472.98032595	Eh
Electronic Energy	-2617.32256078	Eh
One Electron Energy	-4515.41276991	Eh
Two Electron Energy	1898.09020913	Eh
Potential Energy	-2281.42359110	Eh
Kinetic Energy	1137.08135628	Eh
Virial Ratio	2.00638554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90783	0.11300	1.02082
y	-0.77188	-0.48043	-1.25232
z	0.49484	0.13590	0.63074
μ [Debye]			4.40854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34223482	Eh
Dispersion correction	-0.02114488	Eh
Final Single Point Energy	-1144.21690624	Eh
CPCM Dielectric	-0.09831644	Eh
Nuclear Repulsion	1472.98032595	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.282015	3.418945	-0.899221
H	-0.639685	2.815832	1.468856
H	3.049374	1.258637	0.441096
O	3.079659	-0.467368	-0.255341
H	3.705590	-0.470331	-0.986986
O	-0.096791	1.762905	-2.654236
H	0.445156	2.399300	-2.149766
H	2.192133	-0.391807	-0.682565
H	-0.986016	1.838232	-2.242909
O	-1.000700	3.306148	0.718842
H	-0.223646	3.438465	0.141161
O	2.922781	2.158062	0.796922
H	2.267778	2.042346	1.516042
O	-2.423458	1.859536	-1.216495
H	-1.992154	2.273717	-0.443343
H	-2.552485	0.927672	-0.980048
O	-1.816516	-3.206451	-0.357658
H	-1.133595	-3.197073	-1.056957
H	-1.293854	-3.167461	0.460083
O	-2.937312	0.206364	1.878245
H	-2.967085	1.153133	1.704929
H	-3.158474	-0.202570	1.012329
O	-3.138513	-0.889501	-0.589543
H	-4.016051	-1.135140	-0.897819
H	-2.630364	-1.737276	-0.516873
O	2.303619	-3.251663	0.086819
H	2.680638	-2.355210	0.062156
H	1.773626	-3.296576	-0.726972
O	0.581402	-0.396248	-1.237058
H	0.331198	0.388095	-1.789574
H	0.122214	-0.301918	-0.375332
O	0.165114	-2.930485	1.720864
H	0.320011	-3.322163	2.585962
H	0.983502	-3.091694	1.192806
O	-0.295199	-0.288278	1.381024
H	-0.115543	-1.225766	1.616657
H	-1.238601	-0.125678	1.605858
O	0.372115	-2.940292	-2.022797
H	0.420812	-1.971496	-1.841729
H	0.400425	-3.032528	-2.980070
O	0.859597	1.793367	2.570617
H	0.980071	1.634889	3.511554
H	1.660068	4.280408	-1.100002
H	0.487794	0.957191	2.202166
H	1.937806	2.959838	-0.314381

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	H43	0.961954
O1	H45	0.991402
H2	O10	0.966055
H3	O12	0.975502
O4	H8	0.987893
O4	H5	0.962862
O6	H9	0.982642
O6	H7	0.976317
O10	H11	0.977259
O12	H13	0.979568
O14	H15	0.977411
O14	H16	0.970013
O17	H19	0.971286
O17	H18	0.977491
O20	H21	0.962962
O20	H22	0.982828
O23	H25	0.991070
O23	H24	0.962001
O26	H28	0.972196
O26	H27	0.972820
O29	H30	0.991499
O29	H31	0.980981
O32	H33	0.962185
O32	H34	0.987215
O35	H37	0.983360
O35	H36	0.983200
O38	H39	0.986774
O38	H40	0.962123
O41	H42	0.961765
O41	H44	0.986501

Solvation input


CPCM Dielectric	-0.09836634Eh
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	-1144.34214735	Eh
Nuclear Repulsion	1472.90513884	Eh
Electronic Energy	-2617.24728619	Eh
One Electron Energy	-4515.26061919	Eh
Two Electron Energy	1898.01333300	Eh
Potential Energy	-2281.42245608	Eh
Kinetic Energy	1137.08030873	Eh
Virial Ratio	2.00638639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91145	0.11340	1.02485
y	-0.77161	-0.47952	-1.25112
z	0.49472	0.13467	0.62939
μ [Debye]			4.41114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34214735	Eh
Dispersion correction	-0.0211425	Eh
Final Single Point Energy	-1144.21685882	Eh
CPCM Dielectric	-0.09836634	Eh
Nuclear Repulsion	1472.90513884	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.282754	3.418397	-0.898048
H	-0.640147	2.815211	1.468645
H	3.049067	1.257317	0.441466
O	3.079013	-0.467749	-0.256867
H	3.704614	-0.470423	-0.988818
O	-0.096350	1.764149	-2.654656
H	0.445213	2.400132	-2.149362
H	2.191353	-0.390878	-0.683586
H	-0.985772	1.838733	-2.243548
O	-1.000453	3.306589	0.718940
H	-0.223328	3.438227	0.141451
O	2.923439	2.156790	0.797634
H	2.268229	2.041577	1.516698
O	-2.423403	1.860614	-1.216620
H	-1.991813	2.274442	-0.443301
H	-2.553034	0.928836	-0.980334
O	-1.816108	-3.207274	-0.356458
H	-1.133211	-3.198196	-1.055776
H	-1.293474	-3.167694	0.461277
O	-2.938723	0.206865	1.877398
H	-2.968320	1.153246	1.702705
H	-3.158181	-0.203317	1.011674
O	-3.138639	-0.890493	-0.589860
H	-4.016250	-1.136181	-0.897874
H	-2.630597	-1.738251	-0.516973
O	2.304214	-3.251264	0.086767
H	2.680184	-2.354304	0.063523
H	1.774353	-3.295513	-0.727148
O	0.580574	-0.396036	-1.237933
H	0.329632	0.387959	-1.790566
H	0.121926	-0.301429	-0.375966
O	0.166146	-2.928910	1.721522
H	0.320903	-3.320248	2.586731
H	0.984241	-3.091235	1.193241
O	-0.295965	-0.287104	1.380526
H	-0.114036	-1.224240	1.615946
H	-1.239955	-0.126783	1.604785
O	0.371993	-2.940913	-2.022397
H	0.419897	-1.972040	-1.841815
H	0.399903	-3.033528	-2.979690
O	0.860205	1.792928	2.571595
H	0.981363	1.632679	3.512165
H	1.660345	4.280116	-1.098926
H	0.488149	0.957382	2.201816
H	1.938502	2.959923	-0.312657

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	H43	0.962022
O1	H45	0.991406
H2	O10	0.966090
H3	O12	0.975546
O4	H8	0.987896
O4	H5	0.962879
O6	H9	0.982672
O6	H7	0.976262
O10	H11	0.977111
O12	H13	0.979606
O14	H15	0.977520
O14	H16	0.969972
O17	H19	0.971290
O17	H18	0.977485
O20	H21	0.962824
O20	H22	0.982797
O23	H25	0.991016
O23	H24	0.961996
O26	H28	0.972198
O26	H27	0.972847
O29	H30	0.991475
O29	H31	0.980967
O32	H33	0.962124
O32	H34	0.987274
O35	H37	0.983419
O35	H36	0.983232
O38	H39	0.986722
O38	H40	0.962168
O41	H42	0.961785
O41	H44	0.986559

Solvation input


CPCM Dielectric	-0.09839897Eh
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	-1144.34215720	Eh
Nuclear Repulsion	1472.84608397	Eh
Electronic Energy	-2617.18824117	Eh
One Electron Energy	-4515.13530885	Eh
Two Electron Energy	1897.94706768	Eh
Potential Energy	-2281.42222072	Eh
Kinetic Energy	1137.08006352	Eh
Virial Ratio	2.00638662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90924	0.11340	1.02264
y	-0.77547	-0.47923	-1.25471
z	0.49333	0.13346	0.62680
μ [Debye]			4.41201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3421572	Eh
Dispersion correction	-0.02114157	Eh
Final Single Point Energy	-1144.21689021	Eh
CPCM Dielectric	-0.09839897	Eh
Nuclear Repulsion	1472.84608397	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.283545	3.417853	-0.896362
H	-0.641385	2.815001	1.468872
H	3.049644	1.255491	0.442331
O	3.077741	-0.467467	-0.259208
H	3.703552	-0.470321	-0.990993
O	-0.096372	1.766032	-2.655058
H	0.446086	2.400918	-2.149405
H	2.190146	-0.391524	-0.686228
H	-0.985619	1.841561	-2.243857
O	-1.000458	3.306415	0.718643
H	-0.222358	3.438540	0.142639
O	2.923889	2.154996	0.798448
H	2.269167	2.039683	1.517997
O	-2.423717	1.862202	-1.216794
H	-1.992177	2.275338	-0.443008
H	-2.553181	0.930256	-0.981411
O	-1.815544	-3.208688	-0.354446
H	-1.133052	-3.199195	-1.054141
H	-1.292556	-3.168796	0.463013
O	-2.939870	0.206778	1.875430
H	-2.971461	1.153226	1.701753
H	-3.159123	-0.202842	1.009418
O	-3.139021	-0.892310	-0.590581
H	-4.016450	-1.138687	-0.898536
H	-2.630701	-1.739731	-0.516588
O	2.304801	-3.250063	0.087172
H	2.680628	-2.353030	0.062531
H	1.774475	-3.295436	-0.726385
O	0.578973	-0.395920	-1.239454
H	0.328685	0.388613	-1.791539
H	0.120985	-0.301012	-0.377175
O	0.167536	-2.927149	1.722628
H	0.323210	-3.317042	2.588296
H	0.986456	-3.087189	1.194917
O	-0.296366	-0.285855	1.379867
H	-0.115128	-1.223028	1.615659
H	-1.241038	-0.125591	1.601240
O	0.371556	-2.942055	-2.021749
H	0.419150	-1.973051	-1.842160
H	0.399313	-3.035518	-2.978983
O	0.861457	1.791632	2.572859
H	0.983150	1.630084	3.513130
H	1.661411	4.279628	-1.096611
H	0.489559	0.956458	2.202070
H	1.938911	2.958898	-0.310899

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	H43	0.962049
O1	H45	0.991419
H2	O10	0.966056
H3	O12	0.975573
O4	H8	0.987896
O4	H5	0.962890
O6	H9	0.982625
O6	H7	0.976230
O10	H11	0.977076
O12	H13	0.979647
O14	H15	0.977575
O14	H16	0.969891
O17	H19	0.971261
O17	H18	0.977476
O20	H21	0.962770
O20	H22	0.982770
O23	H25	0.990952
O23	H24	0.961987
O26	H28	0.972203
O26	H27	0.972893
O29	H30	0.991430
O29	H31	0.980962
O32	H33	0.962098
O32	H34	0.987280
O35	H37	0.983410
O35	H36	0.983229
O38	H39	0.986654
O38	H40	0.962186
O41	H42	0.961778
O41	H44	0.986564

Solvation input


CPCM Dielectric	-0.09839455Eh
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	-1144.34211609	Eh
Nuclear Repulsion	1472.79880272	Eh
Electronic Energy	-2617.14091881	Eh
One Electron Energy	-4515.04356657	Eh
Two Electron Energy	1897.90264776	Eh
Potential Energy	-2281.42249087	Eh
Kinetic Energy	1137.08037478	Eh
Virial Ratio	2.00638630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91060	0.11374	1.02434
y	-0.77501	-0.47850	-1.25351
z	0.49372	0.13223	0.62596
μ [Debye]			4.41161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34211609	Eh
Dispersion correction	-0.02113938	Eh
Final Single Point Energy	-1144.21688213	Eh
CPCM Dielectric	-0.09839455	Eh
Nuclear Repulsion	1472.79880272	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.284548	3.417356	-0.894225
H	-0.642348	2.814350	1.468754
H	3.049768	1.253734	0.442310
O	3.076727	-0.467699	-0.261467
H	3.701915	-0.469903	-0.993770
O	-0.096233	1.767977	-2.655344
H	0.446072	2.402380	-2.148913
H	2.188767	-0.390553	-0.687555
H	-0.985523	1.843010	-2.244321
O	-1.000602	3.306999	0.719108
H	-0.222515	3.437540	0.142505
O	2.924757	2.152949	0.799467
H	2.270104	2.037396	1.519063
O	-2.423964	1.863687	-1.216819
H	-1.992109	2.276886	-0.443244
H	-2.552805	0.931755	-0.981434
O	-1.814740	-3.209878	-0.352320
H	-1.132442	-3.200938	-1.052191
H	-1.291627	-3.168832	0.464968
O	-2.941308	0.207076	1.873689
H	-2.973205	1.153297	1.698403
H	-3.160462	-0.204173	1.008330
O	-3.139386	-0.894017	-0.591205
H	-4.016626	-1.140790	-0.899375
H	-2.630846	-1.741221	-0.516885
O	2.305319	-3.248819	0.087645
H	2.681014	-2.351713	0.062102
H	1.774847	-3.294954	-0.725743
O	0.577664	-0.395765	-1.241099
H	0.328301	0.389309	-1.792744
H	0.119456	-0.300845	-0.378938
O	0.169345	-2.924269	1.724156
H	0.325667	-3.313445	2.590066
H	0.987093	-3.086425	1.195276
O	-0.297268	-0.284224	1.378263
H	-0.115743	-1.221156	1.614796
H	-1.241756	-0.123911	1.600139
O	0.371266	-2.943164	-2.021198
H	0.418347	-1.974035	-1.842423
H	0.398811	-3.037304	-2.978341
O	0.863178	1.790046	2.574054
H	0.985539	1.627254	3.514009
H	1.662569	4.279127	-1.093977
H	0.489033	0.956072	2.202835
H	1.939850	2.957928	-0.309031

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	H43	0.962003
O1	H45	0.991437
H2	O10	0.965929
H3	O12	0.975590
O4	H8	0.987915
O4	H5	0.962877
O6	H9	0.982551
O6	H7	0.976235
O10	H11	0.977206
O12	H13	0.979664
O14	H15	0.977574
O14	H16	0.969796
O17	H19	0.971232
O17	H18	0.977461
O20	H21	0.962848
O20	H22	0.982853
O23	H25	0.990904
O23	H24	0.961985
O26	H28	0.972177
O26	H27	0.972933
O29	H30	0.991381
O29	H31	0.980962
O32	H33	0.962130
O32	H34	0.987279
O35	H37	0.983355
O35	H36	0.983230
O38	H39	0.986604
O38	H40	0.962156
O41	H42	0.961763
O41	H44	0.986560

Solvation input


CPCM Dielectric	-0.09841486Eh
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	-1144.34209128	Eh
Nuclear Repulsion	1472.75667081	Eh
Electronic Energy	-2617.09876209	Eh
One Electron Energy	-4514.95586704	Eh
Two Electron Energy	1897.85710495	Eh
Potential Energy	-2281.42256581	Eh
Kinetic Energy	1137.08047453	Eh
Virial Ratio	2.00638619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90772	0.11381	1.02153
y	-0.77965	-0.47790	-1.25755
z	0.49047	0.13062	0.62109
μ [Debye]			4.41038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34209128	Eh
Dispersion correction	-0.02113835	Eh
Final Single Point Energy	-1144.21688974	Eh
CPCM Dielectric	-0.09841486	Eh
Nuclear Repulsion	1472.75667081	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF175_orca
O	1.284548	3.417356	-0.894225
H	-0.642348	2.814350	1.468754
H	3.049768	1.253734	0.442310
O	3.076727	-0.467699	-0.261467
H	3.701915	-0.469903	-0.993770
O	-0.096233	1.767977	-2.655344
H	0.446072	2.402380	-2.148913
H	2.188767	-0.390553	-0.687555
H	-0.985523	1.843010	-2.244321
O	-1.000602	3.306999	0.719108
H	-0.222515	3.437540	0.142505
O	2.924757	2.152949	0.799467
H	2.270104	2.037396	1.519063
O	-2.423964	1.863687	-1.216819
H	-1.992109	2.276886	-0.443244
H	-2.552805	0.931755	-0.981434
O	-1.814740	-3.209878	-0.352320
H	-1.132442	-3.200938	-1.052191
H	-1.291627	-3.168832	0.464968
O	-2.941308	0.207076	1.873689
H	-2.973205	1.153297	1.698403
H	-3.160462	-0.204173	1.008330
O	-3.139386	-0.894017	-0.591205
H	-4.016626	-1.140790	-0.899375
H	-2.630846	-1.741221	-0.516885
O	2.305319	-3.248819	0.087645
H	2.681014	-2.351713	0.062102
H	1.774847	-3.294954	-0.725743
O	0.577664	-0.395765	-1.241099
H	0.328301	0.389309	-1.792744
H	0.119456	-0.300845	-0.378938
O	0.169345	-2.924269	1.724156
H	0.325667	-3.313445	2.590066
H	0.987093	-3.086425	1.195276
O	-0.297268	-0.284224	1.378263
H	-0.115743	-1.221156	1.614796
H	-1.241756	-0.123911	1.600139
O	0.371266	-2.943164	-2.021198
H	0.418347	-1.974035	-1.842423
H	0.398811	-3.037304	-2.978341
O	0.863178	1.790046	2.574054
H	0.985539	1.627254	3.514009
H	1.662569	4.279127	-1.093977
H	0.489033	0.956072	2.202835
H	1.939850	2.957928	-0.309031

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	H43	0.962003
O1	H45	0.991437
H2	O10	0.965929
H3	O12	0.975590
O4	H8	0.987915
O4	H5	0.962877
O6	H9	0.982551
O6	H7	0.976235
O10	H11	0.977206
O12	H13	0.979664
O14	H15	0.977574
O14	H16	0.969796
O17	H19	0.971232
O17	H18	0.977461
O20	H21	0.962848
O20	H22	0.982853
O23	H25	0.990904
O23	H24	0.961985
O26	H28	0.972177
O26	H27	0.972933
O29	H30	0.991381
O29	H31	0.980962
O32	H33	0.962130
O32	H34	0.987279
O35	H37	0.983355
O35	H36	0.983230
O38	H39	0.986604
O38	H40	0.962156
O41	H42	0.961763
O41	H44	0.986560

Solvation input


CPCM Dielectric	-0.09840731Eh
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	-1144.34208700	Eh
Nuclear Repulsion	1472.75667081	Eh
Electronic Energy	-2617.09875782	Eh
One Electron Energy	-4514.95586825	Eh
Two Electron Energy	1897.85711044	Eh
Potential Energy	-2281.42260780	Eh
Kinetic Energy	1137.08052080	Eh
Virial Ratio	2.00638615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90772	0.11384	1.02156
y	-0.77965	-0.47760	-1.25725
z	0.49047	0.13013	0.62060
μ [Debye]			4.40941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.342087	Eh
Dispersion correction	-0.02113835	Eh
Final Single Point Energy	-1144.21688546	Eh
CPCM Dielectric	-0.09840731	Eh
Nuclear Repulsion	1472.75667081	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF175_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496747
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )
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