/20H2O/gas CONF4

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF4_orca
O	-0.733067	-3.634449	1.004363
H	-1.261531	-4.420756	1.151449
H	-0.652544	-3.527171	0.012401
H	0.044221	1.085219	0.330847
H	-3.821065	-0.718270	-0.239993
H	-0.636510	-0.718800	1.224293
O	0.728197	2.893091	-2.795516
H	1.191919	3.072853	-1.922003
O	1.854588	3.398103	-0.510893
H	1.132753	3.328821	0.141516
H	0.952931	3.624012	-3.374314
H	2.518973	2.758172	-0.200780
O	-3.820052	-1.178914	-1.112724
H	-4.585764	-0.850745	-1.585795
O	0.065602	0.153953	0.004784
H	0.960199	-0.044326	-0.353044
O	-1.170072	-1.152955	1.935819
H	-1.166081	-2.104173	1.688590
O	0.241228	-0.283058	3.951830
H	-0.317672	-0.733665	3.263085
H	0.170069	-0.796791	4.758660
O	2.432971	-3.056545	-1.149780
H	2.379593	-3.187104	-0.148725
H	3.119551	-3.638873	-1.479961
O	-1.401369	-0.643130	-2.147460
H	-0.941350	-0.325293	-1.341892
H	-2.313103	-0.883961	-1.850088
O	3.472574	1.247434	0.420865
H	4.429215	1.311509	0.404360
H	3.214318	0.622046	-0.298393
O	-3.546262	0.205703	1.182719
H	-2.760651	-0.250777	1.532809
H	-3.240569	1.043613	0.798914
O	-0.290176	2.630017	1.013870
H	-0.479947	2.521041	1.974486
H	-1.161735	2.810922	0.605686
O	2.635147	-0.809193	2.461581
H	1.915029	-0.501173	3.032025
H	2.876372	-0.068594	1.889039
O	-1.952106	2.126455	-2.567225
H	-1.055773	2.497122	-2.672022
H	-1.831495	1.161358	-2.615816
O	1.223776	0.293065	-3.583673
H	1.073014	1.245452	-3.429369
H	0.354462	-0.117115	-3.514822
O	-1.105428	2.087961	3.532095
H	-1.990793	1.740103	3.397314
H	-0.578493	1.324191	3.835130
O	-2.731684	2.619778	-0.152001
H	-2.484840	2.440413	-1.108633
H	-3.364659	3.339907	-0.158802
O	2.146973	-3.255864	1.383812
H	1.202778	-3.439623	1.492525
H	2.324772	-2.378907	1.795036
O	2.386715	-0.392142	-1.306833
H	2.526525	-1.365688	-1.300829
H	2.050960	-0.152645	-2.209371
O	-0.346459	-3.317370	-1.555836
H	-0.694083	-2.478668	-1.900325
H	0.622382	-3.265883	-1.619251

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	1.000990
O1	H2	0.958743
H4	O15	0.986930
H5	O13	0.986840
H6	O17	0.989671
O7	H11	0.959040
O7	H8	1.005175
O9	H12	0.973185
O9	H10	0.975440
O13	H14	0.958022
O15	H16	0.983697
O17	H18	0.982829
O19	H21	0.959145
O19	H20	0.994880
O22	H24	0.958915
O22	H23	1.010943
O25	H26	0.980601
O25	H27	0.988781
O28	H30	0.987491
O28	H29	0.958926
O31	H32	0.973715
O31	H33	0.971003
O34	H35	0.985227
O34	H36	0.979263
O37	H38	0.968944
O37	H39	0.966685
O40	H41	0.975597
O40	H42	0.973817
O43	H45	0.963688
O43	H44	0.976514
O46	H48	0.976133
O46	H47	0.960751
O49	H51	0.958796
O49	H50	1.004116
O52	H54	0.984770
O52	H53	0.968034
O55	H56	0.983552
O55	H57	0.992303
O58	H59	0.971049
O58	H60	0.972278

Total SCF energy

	Value	Units
Total Energy	-1525.72663460	Eh
Nuclear Repulsion	2430.01935892	Eh
Electronic Energy	-3955.74599352	Eh
One Electron Energy	-6954.07470079	Eh
Two Electron Energy	2998.32870727	Eh
Potential Energy	-3042.03365408	Eh
Kinetic Energy	1516.30701948	Eh
Virial Ratio	2.00621221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38356	0.31082	-0.07274
y	0.07814	0.00354	0.08167
z	-0.01303	0.09533	0.08230
μ [Debye]			0.34792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.7266346	Eh
Dispersion correction	-0.0304202	Eh
Final Single Point Energy	-1525.55563804	Eh
Nuclear Repulsion	2430.01935892	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF4_orca
O	-0.733824	-3.632918	1.004931
H	-1.260852	-4.419823	1.154156
H	-0.650678	-3.530534	0.012647
H	0.041910	1.086998	0.326862
H	-3.821300	-0.717466	-0.240918
H	-0.637585	-0.718368	1.224111
O	0.728445	2.893628	-2.794506
H	1.191744	3.072258	-1.920388
O	1.855052	3.399858	-0.510701
H	1.132469	3.330272	0.140980
H	0.953634	3.625057	-3.372747
H	2.518382	2.758600	-0.201072
O	-3.819676	-1.179429	-1.112983
H	-4.584811	-0.851468	-1.587329
O	0.065694	0.153885	0.005832
H	0.959997	-0.043274	-0.353234
O	-1.170983	-1.151795	1.936212
H	-1.165623	-2.103660	1.690863
O	0.240788	-0.284084	3.951648
H	-0.316933	-0.734872	3.262042
H	0.169941	-0.798447	4.757808
O	2.432518	-3.056789	-1.149310
H	2.381570	-3.185614	-0.147736
H	3.119271	-3.638419	-1.479906
O	-1.401064	-0.643388	-2.147046
H	-0.941224	-0.323971	-1.341875
H	-2.311834	-0.887003	-1.848737
O	3.471198	1.247456	0.419880
H	4.427800	1.309687	0.404689
H	3.212811	0.621494	-0.298982
O	-3.547078	0.205880	1.181595
H	-2.761349	-0.251080	1.530265
H	-3.241628	1.043405	0.796997
O	-0.289386	2.630243	1.014284
H	-0.480069	2.520383	1.974540
H	-1.160497	2.811248	0.605152
O	2.633741	-0.809859	2.460645
H	1.912830	-0.501973	3.030282
H	2.875174	-0.069463	1.887588
O	-1.951412	2.125891	-2.566570
H	-1.055203	2.497120	-2.670311
H	-1.830161	1.160847	-2.614853
O	1.223452	0.293983	-3.584088
H	1.072980	1.246355	-3.429111
H	0.354037	-0.115867	-3.515276
O	-1.102798	2.088396	3.532907
H	-1.988335	1.741523	3.398770
H	-0.576000	1.323802	3.834087
O	-2.731252	2.619647	-0.151940
H	-2.485224	2.437624	-1.108311
H	-3.364498	3.339751	-0.160121
O	2.146821	-3.256255	1.383551
H	1.202598	-3.439779	1.492655
H	2.324937	-2.379352	1.794828
O	2.385574	-0.392702	-1.307106
H	2.526357	-1.366148	-1.301120
H	2.049760	-0.152964	-2.209689
O	-0.346187	-3.316406	-1.554424
H	-0.694210	-2.477625	-1.898386
H	0.622641	-3.264814	-1.618283

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	1.001011
O1	H2	0.958773
H4	O15	0.987079
H5	O13	0.986869
H6	O17	0.989677
O7	H11	0.959198
O7	H8	1.005304
O9	H12	0.973185
O9	H10	0.975529
O13	H14	0.958120
O15	H16	0.983655
O17	H18	0.982991
O19	H21	0.958897
O19	H20	0.994896
O22	H24	0.958758
O22	H23	1.011109
O25	H26	0.980704
O25	H27	0.988857
O28	H30	0.987601
O28	H29	0.958744
O31	H32	0.973526
O31	H33	0.970909
O34	H35	0.985150
O34	H36	0.979278
O37	H38	0.969016
O37	H39	0.966887
O40	H41	0.975584
O40	H42	0.973829
O43	H45	0.963636
O43	H44	0.976561
O46	H48	0.976130
O46	H47	0.960463
O49	H51	0.958967
O49	H50	1.004145
O52	H54	0.984801
O52	H53	0.968061
O55	H56	0.983592
O55	H57	0.992422
O58	H59	0.971073
O58	H60	0.972300

Total SCF energy

	Value	Units
Total Energy	-1525.72668138	Eh
Nuclear Repulsion	2430.23468554	Eh
Electronic Energy	-3955.96136692	Eh
One Electron Energy	-6954.49669501	Eh
Two Electron Energy	2998.53532809	Eh
Potential Energy	-3042.03507921	Eh
Kinetic Energy	1516.30839783	Eh
Virial Ratio	2.00621132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37990	0.31065	-0.06925
y	0.06988	0.00517	0.07505
z	-0.02055	0.09799	0.07744
μ [Debye]			0.32577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72668138	Eh
Dispersion correction	-0.03042792	Eh
Final Single Point Energy	-1525.55563559	Eh
Nuclear Repulsion	2430.23468554	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF4_orca
O	-0.732355	-3.632784	1.006475
H	-1.260431	-4.419166	1.154749
H	-0.650935	-3.527756	0.014227
H	0.042905	1.086932	0.328753
H	-3.821223	-0.718497	-0.241699
H	-0.638174	-0.717560	1.224112
O	0.728732	2.894010	-2.793190
H	1.192447	3.073511	-1.919382
O	1.855209	3.400790	-0.510118
H	1.132694	3.331434	0.141701
H	0.953209	3.625281	-3.372002
H	2.518254	2.759103	-0.200715
O	-3.819064	-1.180370	-1.113864
H	-4.584030	-0.852503	-1.588610
O	0.065235	0.154362	0.005992
H	0.959251	-0.043648	-0.353336
O	-1.171687	-1.151351	1.935963
H	-1.165739	-2.103269	1.690545
O	0.241112	-0.285577	3.950636
H	-0.319314	-0.734593	3.261963
H	0.170204	-0.799605	4.756912
O	2.433040	-3.056267	-1.148822
H	2.380098	-3.187623	-0.147522
H	3.119485	-3.637949	-1.479810
O	-1.400438	-0.644099	-2.146655
H	-0.941233	-0.325126	-1.340921
H	-2.312076	-0.886086	-1.849509
O	3.469894	1.246986	0.419319
H	4.426487	1.308547	0.404580
H	3.211373	0.621571	-0.300031
O	-3.547875	0.205470	1.179716
H	-2.762262	-0.250850	1.529331
H	-3.242828	1.043512	0.796011
O	-0.289513	2.630799	1.013522
H	-0.479211	2.520075	1.973934
H	-1.160942	2.812034	0.605308
O	2.632702	-0.810192	2.459440
H	1.911618	-0.503016	3.029325
H	2.873255	-0.069623	1.886139
O	-1.950558	2.124663	-2.566036
H	-1.054513	2.496182	-2.670188
H	-1.829269	1.159608	-2.614333
O	1.223172	0.294927	-3.584325
H	1.072747	1.247285	-3.429045
H	0.353696	-0.114837	-3.515987
O	-1.099478	2.088509	3.532799
H	-1.985714	1.743074	3.400247
H	-0.573495	1.323171	3.833607
O	-2.731618	2.618770	-0.152372
H	-2.484324	2.438685	-1.108769
H	-3.364730	3.339074	-0.160162
O	2.147460	-3.256338	1.383423
H	1.203343	-3.440172	1.493017
H	2.325205	-2.379065	1.794145
O	2.384376	-0.392704	-1.307438
H	2.525687	-1.366099	-1.301154
H	2.048870	-0.152990	-2.210188
O	-0.345646	-3.316430	-1.552557
H	-0.693845	-2.477790	-1.896812
H	0.623200	-3.264753	-1.616585

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	1.001107
O1	H2	0.958773
H4	O15	0.987097
H5	O13	0.986916
H6	O17	0.989718
O7	H11	0.959255
O7	H8	1.005382
O9	H12	0.973201
O9	H10	0.975554
O13	H14	0.958151
O15	H16	0.983661
O17	H18	0.983063
O19	H21	0.958819
O19	H20	0.994969
O22	H24	0.958704
O22	H23	1.011266
O25	H26	0.980724
O25	H27	0.988907
O28	H30	0.987644
O28	H29	0.958685
O31	H32	0.973471
O31	H33	0.970875
O34	H35	0.985209
O34	H36	0.979221
O37	H38	0.969066
O37	H39	0.966945
O40	H41	0.975587
O40	H42	0.973845
O43	H45	0.963621
O43	H44	0.976589
O46	H48	0.976159
O46	H47	0.960370
O49	H51	0.959025
O49	H50	1.004132
O52	H54	0.984832
O52	H53	0.968072
O55	H56	0.983619
O55	H57	0.992464
O58	H59	0.971118
O58	H60	0.972334

Total SCF energy

	Value	Units
Total Energy	-1525.72674746	Eh
Nuclear Repulsion	2430.49056216	Eh
Electronic Energy	-3956.21730961	Eh
One Electron Energy	-6955.01311758	Eh
Two Electron Energy	2998.79580796	Eh
Potential Energy	-3042.03641251	Eh
Kinetic Energy	1516.30966505	Eh
Virial Ratio	2.00621053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38760	0.31191	-0.07569
y	0.07504	0.00492	0.07996
z	-0.01828	0.09861	0.08033
μ [Debye]			0.34642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72674746	Eh
Dispersion correction	-0.03043403	Eh
Final Single Point Energy	-1525.55563959	Eh
Nuclear Repulsion	2430.49056216	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF4_orca
O	-0.732355	-3.632784	1.006475
H	-1.260431	-4.419166	1.154749
H	-0.650935	-3.527756	0.014227
H	0.042905	1.086932	0.328753
H	-3.821223	-0.718497	-0.241699
H	-0.638174	-0.717560	1.224112
O	0.728732	2.894010	-2.793190
H	1.192447	3.073511	-1.919382
O	1.855209	3.400790	-0.510118
H	1.132694	3.331434	0.141701
H	0.953209	3.625281	-3.372002
H	2.518254	2.759103	-0.200715
O	-3.819064	-1.180370	-1.113864
H	-4.584030	-0.852503	-1.588610
O	0.065235	0.154362	0.005992
H	0.959251	-0.043648	-0.353336
O	-1.171687	-1.151351	1.935963
H	-1.165739	-2.103269	1.690545
O	0.241112	-0.285577	3.950636
H	-0.319314	-0.734593	3.261963
H	0.170204	-0.799605	4.756912
O	2.433040	-3.056267	-1.148822
H	2.380098	-3.187623	-0.147522
H	3.119485	-3.637949	-1.479810
O	-1.400438	-0.644099	-2.146655
H	-0.941233	-0.325126	-1.340921
H	-2.312076	-0.886086	-1.849509
O	3.469894	1.246986	0.419319
H	4.426487	1.308547	0.404580
H	3.211373	0.621571	-0.300031
O	-3.547875	0.205470	1.179716
H	-2.762262	-0.250850	1.529331
H	-3.242828	1.043512	0.796011
O	-0.289513	2.630799	1.013522
H	-0.479211	2.520075	1.973934
H	-1.160942	2.812034	0.605308
O	2.632702	-0.810192	2.459440
H	1.911618	-0.503016	3.029325
H	2.873255	-0.069623	1.886139
O	-1.950558	2.124663	-2.566036
H	-1.054513	2.496182	-2.670188
H	-1.829269	1.159608	-2.614333
O	1.223172	0.294927	-3.584325
H	1.072747	1.247285	-3.429045
H	0.353696	-0.114837	-3.515987
O	-1.099478	2.088509	3.532799
H	-1.985714	1.743074	3.400247
H	-0.573495	1.323171	3.833607
O	-2.731618	2.618770	-0.152372
H	-2.484324	2.438685	-1.108769
H	-3.364730	3.339074	-0.160162
O	2.147460	-3.256338	1.383423
H	1.203343	-3.440172	1.493017
H	2.325205	-2.379065	1.794145
O	2.384376	-0.392704	-1.307438
H	2.525687	-1.366099	-1.301154
H	2.048870	-0.152990	-2.210188
O	-0.345646	-3.316430	-1.552557
H	-0.693845	-2.477790	-1.896812
H	0.623200	-3.264753	-1.616585

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	1.001107
O1	H2	0.958773
H4	O15	0.987097
H5	O13	0.986916
H6	O17	0.989718
O7	H11	0.959255
O7	H8	1.005382
O9	H12	0.973201
O9	H10	0.975554
O13	H14	0.958151
O15	H16	0.983661
O17	H18	0.983063
O19	H21	0.958819
O19	H20	0.994969
O22	H24	0.958704
O22	H23	1.011266
O25	H26	0.980724
O25	H27	0.988907
O28	H30	0.987644
O28	H29	0.958685
O31	H32	0.973471
O31	H33	0.970875
O34	H35	0.985209
O34	H36	0.979221
O37	H38	0.969066
O37	H39	0.966945
O40	H41	0.975587
O40	H42	0.973845
O43	H45	0.963621
O43	H44	0.976589
O46	H48	0.976159
O46	H47	0.960370
O49	H51	0.959025
O49	H50	1.004132
O52	H54	0.984832
O52	H53	0.968072
O55	H56	0.983619
O55	H57	0.992464
O58	H59	0.971118
O58	H60	0.972334

Total SCF energy

	Value	Units
Total Energy	-1525.72674455	Eh
Nuclear Repulsion	2430.49056216	Eh
Electronic Energy	-3956.21730671	Eh
One Electron Energy	-6955.01280803	Eh
Two Electron Energy	2998.79550132	Eh
Potential Energy	-3042.03623552	Eh
Kinetic Energy	1516.30949097	Eh
Virial Ratio	2.00621064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38760	0.31197	-0.07563
y	0.07504	0.00487	0.07992
z	-0.01828	0.09860	0.08032
μ [Debye]			0.34626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72674455	Eh
Dispersion correction	-0.03043403	Eh
Final Single Point Energy	-1525.55563668	Eh
Nuclear Repulsion	2430.49056216	Eh

Report data

This HTML file

Title:	/20H2O/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497065
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results