/15H2O/14H2O/water CONF352

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.553178	-2.531139	0.452130
H	-2.107400	-1.106488	2.564779
H	0.468358	-0.248935	-2.338539
O	-0.348772	-1.819253	-2.079971
H	-0.288961	-2.483057	-2.774484
O	-2.865969	-3.260086	0.648844
H	-2.951188	-2.676169	1.434948
H	-1.310582	-1.705822	-1.900923
H	-1.929993	-3.471874	0.620178
O	-2.984490	-1.500530	2.747379
H	-3.602307	-0.857432	2.385971
O	0.937169	0.606894	-2.380980
H	0.291823	1.269557	-2.062494
O	2.651466	0.688395	-0.321292
H	2.012112	0.610153	-1.074895
H	3.089430	1.555056	-0.466843
O	-2.916612	-1.476691	-1.339892
H	-3.633821	-1.678204	-1.948845
H	-2.968709	-2.157890	-0.622492
O	3.392535	3.313681	-0.740190
H	2.532029	3.585652	-0.351098
H	3.262884	3.392639	-1.689792
O	-0.609824	-0.522939	1.829630
H	-0.176841	-1.251997	1.322201
H	0.083325	0.152977	1.984552
O	-2.338302	0.828315	0.152441
H	-2.635778	0.116503	-0.442099
H	-1.710651	0.377172	0.757409
O	0.951297	3.847845	0.428392
H	1.051214	3.149320	1.096579
H	0.318909	3.458846	-0.205483
O	-0.788914	2.453297	-1.276865
H	-1.394121	1.869496	-0.747836
H	-1.356625	2.934842	-1.886439
O	3.248989	-1.852785	0.524715
H	3.641225	-2.320658	-0.217619
H	3.151583	-0.931417	0.211212
O	1.310233	1.410294	1.915572
H	1.950235	1.375305	2.633893
H	0.287205	-2.330786	-0.465774
H	1.802453	1.104409	1.114686
H	1.512404	-2.335955	0.488004

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	H40	0.976438
O1	H42	0.979540
H2	O10	0.978723
H3	O12	0.976744
O4	H8	0.984887
O4	H5	0.962581
O6	H9	0.960066
O6	H7	0.982945
O10	H11	0.962231
O12	H13	0.978278
O14	H15	0.991369
O14	H16	0.981885
O17	H19	0.990661
O17	H18	0.962195
O20	H22	0.961659
O20	H21	0.982767
O23	H24	0.988172
O23	H25	0.980469
O26	H28	0.981561
O26	H27	0.973985
O29	H31	0.976234
O29	H30	0.971800
O32	H33	0.993464
O32	H34	0.962165
O35	H37	0.978106
O35	H36	0.961152
O38	H39	0.962711
O38	H41	0.988567

Solvation input


CPCM Dielectric	-0.09853452Eh
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	-1068.04787521	Eh
Nuclear Repulsion	1281.70916762	Eh
Electronic Energy	-2349.75704283	Eh
One Electron Energy	-4028.47492978	Eh
Two Electron Energy	1678.71788695	Eh
Potential Energy	-2129.35659314	Eh
Kinetic Energy	1061.30871793	Eh
Virial Ratio	2.00634986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82883	-0.36026	-1.18909
y	-0.81185	-0.26744	-1.07928
z	-3.08063	-0.17925	-3.25988
μ [Debye]			9.23676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04787521	Eh
Dispersion correction	-0.01857757	Eh
Final Single Point Energy	-1067.93416259	Eh
CPCM Dielectric	-0.09853452	Eh
Nuclear Repulsion	1281.70916762	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.556041	-2.530472	0.453534
H	-2.107663	-1.108719	2.564286
H	0.466969	-0.249620	-2.333094
O	-0.349565	-1.821696	-2.077883
H	-0.289850	-2.483566	-2.774175
O	-2.867177	-3.256729	0.648384
H	-2.943926	-2.676096	1.438570
H	-1.311765	-1.702927	-1.902625
H	-1.932599	-3.487757	0.619575
O	-2.986375	-1.499202	2.748170
H	-3.602974	-0.852479	2.389871
O	0.937037	0.605279	-2.380525
H	0.292090	1.269208	-2.063467
O	2.651205	0.688754	-0.321497
H	2.011533	0.609400	-1.074524
H	3.088792	1.555040	-0.468664
O	-2.915741	-1.474196	-1.342382
H	-3.631522	-1.674635	-1.953776
H	-2.969123	-2.154731	-0.624110
O	3.392433	3.313527	-0.739200
H	2.531878	3.584108	-0.349408
H	3.260013	3.391404	-1.688870
O	-0.610533	-0.523095	1.830785
H	-0.174274	-1.251358	1.325323
H	0.080647	0.155364	1.983335
O	-2.335625	0.828855	0.151527
H	-2.639080	0.117989	-0.441301
H	-1.708207	0.373937	0.753863
O	0.950446	3.847487	0.428565
H	1.048372	3.148110	1.096377
H	0.318774	3.458654	-0.206374
O	-0.786584	2.453073	-1.277309
H	-1.390827	1.869008	-0.747702
H	-1.355469	2.932982	-1.887281
O	3.250746	-1.851011	0.524438
H	3.637374	-2.317206	-0.222700
H	3.150235	-0.928962	0.214048
O	1.310577	1.408901	1.914835
H	1.949900	1.374927	2.633900
H	0.284816	-2.333080	-0.463574
H	1.804391	1.103783	1.114781
H	1.514803	-2.331719	0.484915

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	H40	0.976531
O1	H42	0.979649
H2	O10	0.978992
H3	O12	0.976763
O4	H8	0.985216
O4	H5	0.962528
O6	H9	0.963141
O6	H7	0.983575
O10	H11	0.962717
O12	H13	0.978409
O14	H15	0.991225
O14	H16	0.981627
O17	H19	0.990905
O17	H18	0.962456
O20	H22	0.962015
O20	H21	0.982704
O23	H24	0.988019
O23	H25	0.980463
O26	H28	0.981536
O26	H27	0.974095
O29	H31	0.976395
O29	H30	0.971952
O32	H33	0.993340
O32	H34	0.962293
O35	H37	0.978069
O35	H36	0.961787
O38	H39	0.962779
O38	H41	0.988451

Solvation input


CPCM Dielectric	-0.09858446Eh
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	-1068.04797926	Eh
Nuclear Repulsion	1281.79636509	Eh
Electronic Energy	-2349.84434435	Eh
One Electron Energy	-4028.65993749	Eh
Two Electron Energy	1678.81559313	Eh
Potential Energy	-2129.34517596	Eh
Kinetic Energy	1061.29719670	Eh
Virial Ratio	2.00636088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84107	-0.36358	-1.20465
y	-0.82228	-0.26568	-1.08796
z	-3.08446	-0.17889	-3.26336
μ [Debye]			9.26426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04797926	Eh
Dispersion correction	-0.01858004	Eh
Final Single Point Energy	-1067.93424393	Eh
CPCM Dielectric	-0.09858446	Eh
Nuclear Repulsion	1281.79636509	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.558091	-2.529976	0.453538
H	-2.107408	-1.105216	2.564892
H	0.467421	-0.251421	-2.330837
O	-0.351961	-1.822541	-2.076760
H	-0.290428	-2.484387	-2.772855
O	-2.867540	-3.257733	0.647619
H	-2.949513	-2.671612	1.433822
H	-1.314596	-1.705570	-1.900997
H	-1.932559	-3.491457	0.624072
O	-2.984109	-1.500382	2.748482
H	-3.604529	-0.853522	2.396298
O	0.936829	0.603832	-2.379524
H	0.290576	1.266399	-2.061910
O	2.650811	0.689020	-0.321345
H	2.011792	0.609669	-1.074868
H	3.088039	1.555499	-0.467574
O	-2.915488	-1.472594	-1.343400
H	-3.629662	-1.670606	-1.957595
H	-2.967769	-2.155711	-0.627256
O	3.391368	3.312653	-0.738223
H	2.531007	3.583604	-0.348245
H	3.256970	3.390421	-1.687819
O	-0.610642	-0.522766	1.831338
H	-0.175489	-1.250377	1.324278
H	0.082389	0.154010	1.983265
O	-2.333808	0.829690	0.150503
H	-2.634920	0.118736	-0.443410
H	-1.708595	0.374032	0.754776
O	0.949038	3.847130	0.428820
H	1.047396	3.147176	1.096111
H	0.317778	3.457243	-0.206174
O	-0.783586	2.452424	-1.277199
H	-1.388010	1.868285	-0.747854
H	-1.352597	2.931351	-1.887938
O	3.250063	-1.848287	0.521904
H	3.635127	-2.314226	-0.226522
H	3.149836	-0.926024	0.212165
O	1.310480	1.407788	1.914422
H	1.950775	1.373187	2.632632
H	0.287983	-2.330208	-0.463360
H	1.803076	1.102625	1.113572
H	1.516565	-2.329665	0.487796

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	H40	0.976508
O1	H42	0.979781
H2	O10	0.979013
H3	O12	0.976817
O4	H8	0.985516
O4	H5	0.962484
O6	H9	0.964039
O6	H7	0.984059
O10	H11	0.963007
O12	H13	0.978528
O14	H15	0.991180
O14	H16	0.981497
O17	H19	0.991082
O17	H18	0.962543
O20	H22	0.962207
O20	H21	0.982710
O23	H24	0.987869
O23	H25	0.980510
O26	H28	0.981663
O26	H27	0.974093
O29	H31	0.976585
O29	H30	0.972053
O32	H33	0.993354
O32	H34	0.962365
O35	H37	0.978035
O35	H36	0.962037
O38	H39	0.962809
O38	H41	0.988502

Solvation input


CPCM Dielectric	-0.09866982Eh
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	-1068.04798016	Eh
Nuclear Repulsion	1282.04495947	Eh
Electronic Energy	-2350.09293963	Eh
One Electron Energy	-4029.16037034	Eh
Two Electron Energy	1679.06743071	Eh
Potential Energy	-2129.34434457	Eh
Kinetic Energy	1061.29636441	Eh
Virial Ratio	2.00636167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84770	-0.36557	-1.21328
y	-0.81927	-0.26288	-1.08216
z	-3.08130	-0.17895	-3.26025
μ [Debye]			9.26008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04798016	Eh
Dispersion correction	-0.01858826	Eh
Final Single Point Energy	-1067.93417	Eh
CPCM Dielectric	-0.09866982	Eh
Nuclear Repulsion	1282.04495947	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.560199	-2.528622	0.454851
H	-2.106647	-1.107312	2.566369
H	0.466124	-0.252764	-2.329639
O	-0.352873	-1.824021	-2.075074
H	-0.291706	-2.485235	-2.771776
O	-2.869870	-3.255694	0.648079
H	-2.946552	-2.673161	1.437530
H	-1.315619	-1.705103	-1.900040
H	-1.936519	-3.493165	0.618951
O	-2.985029	-1.498925	2.749905
H	-3.602734	-0.852231	2.393191
O	0.937269	0.601537	-2.378689
H	0.291794	1.265382	-2.061750
O	2.650738	0.689290	-0.321140
H	2.010867	0.609649	-1.073993
H	3.087630	1.555967	-0.467614
O	-2.914893	-1.471801	-1.344699
H	-3.628606	-1.669917	-1.959240
H	-2.968741	-2.151988	-0.625957
O	3.390215	3.312429	-0.737154
H	2.529527	3.583263	-0.347731
H	3.255685	3.390403	-1.686703
O	-0.611350	-0.522557	1.831744
H	-0.174424	-1.250368	1.326634
H	0.081346	0.154737	1.983670
O	-2.332349	0.830123	0.149918
H	-2.634174	0.119504	-0.444077
H	-1.706198	0.373912	0.752876
O	0.947756	3.846438	0.429136
H	1.046038	3.146467	1.096421
H	0.316830	3.455999	-0.206046
O	-0.781397	2.451231	-1.277762
H	-1.386312	1.867343	-0.748503
H	-1.350259	2.930632	-1.888247
O	3.250203	-1.846058	0.519936
H	3.635217	-2.311729	-0.228560
H	3.149794	-0.923768	0.210013
O	1.309994	1.406725	1.913955
H	1.949681	1.372377	2.632722
H	0.287119	-2.331992	-0.461862
H	1.803528	1.101989	1.113422
H	1.518894	-2.328492	0.485549

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	H40	0.976524
O1	H42	0.979842
H2	O10	0.979082
H3	O12	0.976839
O4	H8	0.985727
O4	H5	0.962465
O6	H9	0.963527
O6	H7	0.984102
O10	H11	0.962817
O12	H13	0.978662
O14	H15	0.991244
O14	H16	0.981559
O17	H19	0.991032
O17	H18	0.962443
O20	H22	0.962196
O20	H21	0.982744
O23	H24	0.987800
O23	H25	0.980631
O26	H28	0.981709
O26	H27	0.974119
O29	H31	0.976712
O29	H30	0.972054
O32	H33	0.993460
O32	H34	0.962352
O35	H37	0.978138
O35	H36	0.961942
O38	H39	0.962811
O38	H41	0.988581

Solvation input


CPCM Dielectric	-0.09868530Eh
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	-1068.04812287	Eh
Nuclear Repulsion	1282.24346553	Eh
Electronic Energy	-2350.29158839	Eh
One Electron Energy	-4029.55638408	Eh
Two Electron Energy	1679.26479569	Eh
Potential Energy	-2129.34784210	Eh
Kinetic Energy	1061.29971923	Eh
Virial Ratio	2.00635862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84538	-0.36758	-1.21296
y	-0.82386	-0.26050	-1.08436
z	-3.08840	-0.17993	-3.26832
μ [Debye]			9.27984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04812287	Eh
Dispersion correction	-0.01859449	Eh
Final Single Point Energy	-1067.93426929	Eh
CPCM Dielectric	-0.0986853	Eh
Nuclear Repulsion	1282.24346553	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.562315	-2.528529	0.455701
H	-2.106897	-1.107417	2.564948
H	0.466641	-0.254990	-2.328276
O	-0.353213	-1.825219	-2.073373
H	-0.293161	-2.486397	-2.770195
O	-2.872207	-3.253531	0.646857
H	-2.947163	-2.672153	1.436875
H	-1.315941	-1.702978	-1.899676
H	-1.940688	-3.495813	0.619972
O	-2.984766	-1.499876	2.748987
H	-3.603403	-0.850596	2.398862
O	0.937815	0.599266	-2.378545
H	0.292897	1.263935	-2.061952
O	2.650217	0.689854	-0.320754
H	2.011559	0.608552	-1.074668
H	3.087252	1.556569	-0.467894
O	-2.914475	-1.470628	-1.344911
H	-3.627401	-1.667402	-1.960658
H	-2.968095	-2.153438	-0.629086
O	3.389284	3.312757	-0.736810
H	2.529077	3.583095	-0.345760
H	3.252928	3.390115	-1.686075
O	-0.611240	-0.523193	1.832315
H	-0.173467	-1.250679	1.327348
H	0.080459	0.155451	1.983563
O	-2.329803	0.830610	0.149481
H	-2.635257	0.120117	-0.442863
H	-1.704663	0.373329	0.752693
O	0.946708	3.845636	0.429560
H	1.043865	3.145571	1.096834
H	0.316884	3.455439	-0.207006
O	-0.779248	2.450316	-1.278761
H	-1.383856	1.866968	-0.748273
H	-1.348500	2.928934	-1.889456
O	3.252143	-1.844737	0.517797
H	3.633305	-2.308538	-0.233705
H	3.149685	-0.921474	0.210364
O	1.309437	1.405884	1.913944
H	1.949016	1.371766	2.632784
H	0.288068	-2.331871	-0.460603
H	1.803391	1.101850	1.113288
H	1.520698	-2.326096	0.485723

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	H40	0.976473
O1	H42	0.979989
H2	O10	0.979055
H3	O12	0.976875
O4	H8	0.985880
O4	H5	0.962457
O6	H9	0.962887
O6	H7	0.983741
O10	H11	0.962738
O12	H13	0.978742
O14	H15	0.991403
O14	H16	0.981756
O17	H19	0.990712
O17	H18	0.962355
O20	H22	0.962123
O20	H21	0.982832
O23	H24	0.987863
O23	H25	0.980755
O26	H28	0.981718
O26	H27	0.974153
O29	H31	0.976805
O29	H30	0.972001
O32	H33	0.993611
O32	H34	0.962326
O35	H37	0.978482
O35	H36	0.961848
O38	H39	0.962786
O38	H41	0.988674

Solvation input


CPCM Dielectric	-0.09862518Eh
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	-1068.04812498	Eh
Nuclear Repulsion	1282.40755461	Eh
Electronic Energy	-2350.45567959	Eh
One Electron Energy	-4029.88797257	Eh
Two Electron Energy	1679.43229299	Eh
Potential Energy	-2129.35020647	Eh
Kinetic Energy	1061.30208149	Eh
Virial Ratio	2.00635638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85625	-0.37025	-1.22650
y	-0.82018	-0.25877	-1.07896
z	-3.08462	-0.17998	-3.26460
μ [Debye]			9.27880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04812498	Eh
Dispersion correction	-0.01859831	Eh
Final Single Point Energy	-1067.93423951	Eh
CPCM Dielectric	-0.09862518	Eh
Nuclear Repulsion	1282.40755461	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.562906	-2.528312	0.455934
H	-2.106631	-1.107084	2.565110
H	0.467490	-0.256038	-2.328002
O	-0.353118	-1.825228	-2.073095
H	-0.291711	-2.486343	-2.769866
O	-2.874292	-3.252819	0.646488
H	-2.948813	-2.670352	1.435697
H	-1.316025	-1.706072	-1.898661
H	-1.943019	-3.496412	0.620943
O	-2.984286	-1.499831	2.749671
H	-3.603277	-0.851647	2.398218
O	0.938029	0.598577	-2.378544
H	0.292974	1.263166	-2.062112
O	2.650148	0.690107	-0.320901
H	2.010572	0.609140	-1.074156
H	3.086685	1.557204	-0.467623
O	-2.914090	-1.470574	-1.345490
H	-3.627075	-1.667719	-1.961045
H	-2.970788	-2.150469	-0.627107
O	3.388228	3.313186	-0.736259
H	2.527476	3.583205	-0.346160
H	3.253181	3.390396	-1.685715
O	-0.610905	-0.523287	1.832373
H	-0.173920	-1.250910	1.326813
H	0.081265	0.154836	1.983918
O	-2.329606	0.830557	0.149653
H	-2.632314	0.120549	-0.444587
H	-1.704845	0.373730	0.753633
O	0.945960	3.845540	0.430124
H	1.044578	3.145445	1.097143
H	0.315984	3.454993	-0.206071
O	-0.778563	2.449814	-1.278468
H	-1.383591	1.866213	-0.748601
H	-1.347218	2.928425	-1.889742
O	3.252380	-1.843605	0.516159
H	3.634429	-2.308395	-0.234243
H	3.150434	-0.920652	0.207476
O	1.309364	1.405584	1.914111
H	1.949157	1.371210	2.632739
H	0.288862	-2.331505	-0.460365
H	1.802944	1.101457	1.113193
H	1.521243	-2.325628	0.486010

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	H40	0.976441
O1	H42	0.979998
H2	O10	0.979077
H3	O12	0.976897
O4	H8	0.985807
O4	H5	0.962462
O6	H9	0.962943
O6	H7	0.983703
O10	H11	0.962711
O12	H13	0.978726
O14	H15	0.991467
O14	H16	0.981809
O17	H19	0.990730
O17	H18	0.962352
O20	H22	0.962115
O20	H21	0.982844
O23	H24	0.987918
O23	H25	0.980773
O26	H28	0.981738
O26	H27	0.974097
O29	H31	0.976801
O29	H30	0.971994
O32	H33	0.993684
O32	H34	0.962337
O35	H37	0.978530
O35	H36	0.961818
O38	H39	0.962779
O38	H41	0.988729

Solvation input


CPCM Dielectric	-0.09870338Eh
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	-1068.04814468	Eh
Nuclear Repulsion	1282.45812868	Eh
Electronic Energy	-2350.50627337	Eh
One Electron Energy	-4029.98689551	Eh
Two Electron Energy	1679.48062214	Eh
Potential Energy	-2129.35007450	Eh
Kinetic Energy	1061.30192982	Eh
Virial Ratio	2.00635655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85422	-0.37118	-1.22540
y	-0.82293	-0.25833	-1.08127
z	-3.08529	-0.18035	-3.26564
μ [Debye]			9.28196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04814468	Eh
Dispersion correction	-0.0185999	Eh
Final Single Point Energy	-1067.93424541	Eh
CPCM Dielectric	-0.09870338	Eh
Nuclear Repulsion	1282.45812868	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF352_orca
O	0.562906	-2.528312	0.455934
H	-2.106631	-1.107084	2.565110
H	0.467490	-0.256038	-2.328002
O	-0.353118	-1.825228	-2.073095
H	-0.291711	-2.486343	-2.769866
O	-2.874292	-3.252819	0.646488
H	-2.948813	-2.670352	1.435697
H	-1.316025	-1.706072	-1.898661
H	-1.943019	-3.496412	0.620943
O	-2.984286	-1.499831	2.749671
H	-3.603277	-0.851647	2.398218
O	0.938029	0.598577	-2.378544
H	0.292974	1.263166	-2.062112
O	2.650148	0.690107	-0.320901
H	2.010572	0.609140	-1.074156
H	3.086685	1.557204	-0.467623
O	-2.914090	-1.470574	-1.345490
H	-3.627075	-1.667719	-1.961045
H	-2.970788	-2.150469	-0.627107
O	3.388228	3.313186	-0.736259
H	2.527476	3.583205	-0.346160
H	3.253181	3.390396	-1.685715
O	-0.610905	-0.523287	1.832373
H	-0.173920	-1.250910	1.326813
H	0.081265	0.154836	1.983918
O	-2.329606	0.830557	0.149653
H	-2.632314	0.120549	-0.444587
H	-1.704845	0.373730	0.753633
O	0.945960	3.845540	0.430124
H	1.044578	3.145445	1.097143
H	0.315984	3.454993	-0.206071
O	-0.778563	2.449814	-1.278468
H	-1.383591	1.866213	-0.748601
H	-1.347218	2.928425	-1.889742
O	3.252380	-1.843605	0.516159
H	3.634429	-2.308395	-0.234243
H	3.150434	-0.920652	0.207476
O	1.309364	1.405584	1.914111
H	1.949157	1.371210	2.632739
H	0.288862	-2.331505	-0.460365
H	1.802944	1.101457	1.113193
H	1.521243	-2.325628	0.486010

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	H40	0.976441
O1	H42	0.979998
H2	O10	0.979077
H3	O12	0.976897
O4	H8	0.985807
O4	H5	0.962462
O6	H9	0.962943
O6	H7	0.983703
O10	H11	0.962711
O12	H13	0.978726
O14	H15	0.991467
O14	H16	0.981809
O17	H19	0.990730
O17	H18	0.962352
O20	H22	0.962115
O20	H21	0.982844
O23	H24	0.987918
O23	H25	0.980773
O26	H28	0.981738
O26	H27	0.974097
O29	H31	0.976801
O29	H30	0.971994
O32	H33	0.993684
O32	H34	0.962337
O35	H37	0.978530
O35	H36	0.961818
O38	H39	0.962779
O38	H41	0.988729

Solvation input


CPCM Dielectric	-0.09870322Eh
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	-1068.04818224	Eh
Nuclear Repulsion	1282.45812868	Eh
Electronic Energy	-2350.50631093	Eh
One Electron Energy	-4029.98711260	Eh
Two Electron Energy	1679.48080167	Eh
Potential Energy	-2129.35028017	Eh
Kinetic Energy	1061.30209792	Eh
Virial Ratio	2.00635642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85422	-0.37154	-1.22576
y	-0.82293	-0.25807	-1.08100
z	-3.08529	-0.18045	-3.26574
μ [Debye]			9.28229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04818224	Eh
Dispersion correction	-0.0185999	Eh
Final Single Point Energy	-1067.93428296	Eh
CPCM Dielectric	-0.09870322	Eh
Nuclear Repulsion	1282.45812868	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF352_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496949
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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