/15H2O/14H2O/water CONF267

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF267_orca
O	1.610007	0.277790	-2.015928
H	-1.216507	-4.158648	-0.719929
H	0.325327	-2.741879	-1.272886
O	-0.853995	1.405285	-2.597743
H	-1.424244	0.631221	-2.442045
O	3.421631	1.698594	-0.474608
H	2.860899	1.226735	-1.121808
H	0.048353	1.056146	-2.464141
H	3.341996	1.156809	0.330924
O	-1.738001	-4.684882	-0.073633
H	-1.116797	-5.335083	0.269837
O	-0.318069	-3.158379	-1.862155
H	-0.975583	-2.454717	-2.023956
O	1.101845	2.170324	2.693812
H	1.345013	2.784345	1.975506
H	0.176408	1.937842	2.489254
O	-2.314996	-2.998105	1.966366
H	-2.115472	-3.636588	1.241926
H	-3.276416	-2.981887	2.021312
O	2.624675	0.148302	1.768811
H	3.156772	-0.215749	2.483049
H	2.054644	0.844888	2.178429
O	-0.984465	3.078661	-0.429582
H	-0.962805	2.474387	-1.205492
H	-0.052886	3.305531	-0.254761
O	1.040984	-1.307868	0.057429
H	1.613206	-0.898334	0.737969
H	0.116205	-1.093139	0.315677
O	-1.478496	1.638527	1.742371
H	-2.240814	2.011157	2.197215
H	-1.353938	2.190489	0.922758
O	-1.561728	-0.806776	0.614105
H	-1.640183	0.041299	1.103534
H	-1.877457	-1.541770	1.191983
O	1.672677	3.582084	0.337924
H	2.346638	2.948613	-0.011175
H	2.084769	4.451161	0.313274
O	-2.146915	-1.011800	-1.967336
H	-3.077349	-1.208638	-2.114801
H	1.966128	-0.282954	-2.712662
H	-2.043328	-0.909795	-0.989751
H	1.371315	-0.340788	-1.276939

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	H42	0.992833
O1	H40	0.962650
H2	O10	0.983146
H3	O12	0.966783
O4	H5	0.973961
O4	H8	0.976719
O6	H9	0.974040
O6	H7	0.977721
O10	H11	0.962615
O12	H13	0.976547
O14	H15	0.975764
O14	H16	0.975872
O17	H18	0.986044
O17	H19	0.963125
O20	H21	0.962183
O20	H22	0.988916
O23	H25	0.974614
O23	H24	0.983693
O26	H28	0.983878
O26	H27	0.978923
O29	H31	0.995963
O29	H30	0.962738
O32	H33	0.982307
O32	H34	0.986835
O35	H37	0.962145
O35	H36	0.988625
O38	H41	0.988336
O38	H39	0.962392

Solvation input


CPCM Dielectric	-0.09076019Eh
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	-1068.05110750	Eh
Nuclear Repulsion	1275.67045158	Eh
Electronic Energy	-2343.72155907	Eh
One Electron Energy	-4017.11353189	Eh
Two Electron Energy	1673.39197282	Eh
Potential Energy	-2129.34179541	Eh
Kinetic Energy	1061.29068791	Eh
Virial Ratio	2.00637000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59631	-0.08282	-0.67913
y	-0.66827	-0.18611	-0.85438
z	1.36727	0.16582	1.53309
μ [Debye]			4.78340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0511075	Eh
Dispersion correction	-0.01824076	Eh
Final Single Point Energy	-1067.93455708	Eh
CPCM Dielectric	-0.09076019	Eh
Nuclear Repulsion	1275.67045158	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF267_orca
O	1.611122	0.280139	-2.015819
H	-1.221391	-4.160019	-0.721677
H	0.325438	-2.745946	-1.279141
O	-0.853357	1.405412	-2.596384
H	-1.423792	0.631864	-2.438447
O	3.421438	1.701028	-0.472473
H	2.863975	1.225436	-1.120221
H	0.048244	1.052716	-2.463719
H	3.343730	1.157082	0.331597
O	-1.738837	-4.686741	-0.072628
H	-1.113475	-5.331274	0.272365
O	-0.324494	-3.161445	-1.861732
H	-0.976809	-2.453132	-2.021671
O	1.103266	2.170155	2.690921
H	1.344034	2.786046	1.973290
H	0.176799	1.940193	2.487678
O	-2.319114	-2.997446	1.964085
H	-2.115677	-3.638254	1.242773
H	-3.279838	-2.984712	2.015587
O	2.625262	0.148778	1.770055
H	3.154497	-0.214946	2.486345
H	2.053649	0.845495	2.177297
O	-0.984413	3.076565	-0.428386
H	-0.961626	2.470417	-1.202574
H	-0.052877	3.306595	-0.255819
O	1.043822	-1.305674	0.055843
H	1.615040	-0.896348	0.737748
H	0.118506	-1.094843	0.316035
O	-1.478131	1.637418	1.741538
H	-2.239367	2.009117	2.198487
H	-1.353943	2.191733	0.923561
O	-1.559421	-0.807406	0.613977
H	-1.637602	0.040367	1.104112
H	-1.878209	-1.542292	1.190132
O	1.672218	3.583635	0.336826
H	2.345298	2.949487	-0.012718
H	2.085420	4.451967	0.311778
O	-2.147637	-1.012103	-1.965750
H	-3.078184	-1.208689	-2.111958
H	1.968285	-0.280137	-2.712477
H	-2.044072	-0.908762	-0.988467
H	1.371281	-0.339063	-1.277829

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	H42	0.992756
O1	H40	0.962708
H2	O10	0.983082
H3	O12	0.966676
O4	H5	0.974021
O4	H8	0.977179
O6	H9	0.973881
O6	H7	0.978024
O10	H11	0.962040
O12	H13	0.976116
O14	H15	0.975851
O14	H16	0.975977
O17	H18	0.986059
O17	H19	0.962188
O20	H21	0.962006
O20	H22	0.988940
O23	H25	0.974912
O23	H24	0.983515
O26	H28	0.984052
O26	H27	0.979200
O29	H31	0.995879
O29	H30	0.962519
O32	H33	0.982377
O32	H34	0.986731
O35	H37	0.961958
O35	H36	0.988616
O38	H41	0.988174
O38	H39	0.962258

Solvation input


CPCM Dielectric	-0.09066144Eh
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	-1068.05110969	Eh
Nuclear Repulsion	1275.77046395	Eh
Electronic Energy	-2343.82157364	Eh
One Electron Energy	-4017.31379362	Eh
Two Electron Energy	1673.49221999	Eh
Potential Energy	-2129.34995177	Eh
Kinetic Energy	1061.29884208	Eh
Virial Ratio	2.00636227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58774	-0.08190	-0.66964
y	-0.66966	-0.18444	-0.85410
z	1.36667	0.16261	1.52928
μ [Debye]			4.76655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05110969	Eh
Dispersion correction	-0.01824334	Eh
Final Single Point Energy	-1067.93455837	Eh
CPCM Dielectric	-0.09066144	Eh
Nuclear Repulsion	1275.77046395	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF267_orca
O	1.611122	0.280139	-2.015819
H	-1.221391	-4.160019	-0.721677
H	0.325438	-2.745946	-1.279141
O	-0.853357	1.405412	-2.596384
H	-1.423792	0.631864	-2.438447
O	3.421438	1.701028	-0.472473
H	2.863975	1.225436	-1.120221
H	0.048244	1.052716	-2.463719
H	3.343730	1.157082	0.331597
O	-1.738837	-4.686741	-0.072628
H	-1.113475	-5.331274	0.272365
O	-0.324494	-3.161445	-1.861732
H	-0.976809	-2.453132	-2.021671
O	1.103266	2.170155	2.690921
H	1.344034	2.786046	1.973290
H	0.176799	1.940193	2.487678
O	-2.319114	-2.997446	1.964085
H	-2.115677	-3.638254	1.242773
H	-3.279838	-2.984712	2.015587
O	2.625262	0.148778	1.770055
H	3.154497	-0.214946	2.486345
H	2.053649	0.845495	2.177297
O	-0.984413	3.076565	-0.428386
H	-0.961626	2.470417	-1.202574
H	-0.052877	3.306595	-0.255819
O	1.043822	-1.305674	0.055843
H	1.615040	-0.896348	0.737748
H	0.118506	-1.094843	0.316035
O	-1.478131	1.637418	1.741538
H	-2.239367	2.009117	2.198487
H	-1.353943	2.191733	0.923561
O	-1.559421	-0.807406	0.613977
H	-1.637602	0.040367	1.104112
H	-1.878209	-1.542292	1.190132
O	1.672218	3.583635	0.336826
H	2.345298	2.949487	-0.012718
H	2.085420	4.451967	0.311778
O	-2.147637	-1.012103	-1.965750
H	-3.078184	-1.208689	-2.111958
H	1.968285	-0.280137	-2.712477
H	-2.044072	-0.908762	-0.988467
H	1.371281	-0.339063	-1.277829

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	H42	0.992756
O1	H40	0.962708
H2	O10	0.983082
H3	O12	0.966676
O4	H5	0.974021
O4	H8	0.977179
O6	H9	0.973881
O6	H7	0.978024
O10	H11	0.962040
O12	H13	0.976116
O14	H15	0.975851
O14	H16	0.975977
O17	H18	0.986059
O17	H19	0.962188
O20	H21	0.962006
O20	H22	0.988940
O23	H25	0.974912
O23	H24	0.983515
O26	H28	0.984052
O26	H27	0.979200
O29	H31	0.995879
O29	H30	0.962519
O32	H33	0.982377
O32	H34	0.986731
O35	H37	0.961958
O35	H36	0.988616
O38	H41	0.988174
O38	H39	0.962258

Solvation input


CPCM Dielectric	-0.09066100Eh
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	-1068.05107972	Eh
Nuclear Repulsion	1275.77046395	Eh
Electronic Energy	-2343.82154367	Eh
One Electron Energy	-4017.31274716	Eh
Two Electron Energy	1673.49120349	Eh
Potential Energy	-2129.34875908	Eh
Kinetic Energy	1061.29767936	Eh
Virial Ratio	2.00636334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58774	-0.08201	-0.66976
y	-0.66966	-0.18438	-0.85405
z	1.36667	0.16256	1.52923
μ [Debye]			4.76647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05107972	Eh
Dispersion correction	-0.01824334	Eh
Final Single Point Energy	-1067.9345284	Eh
CPCM Dielectric	-0.090661	Eh
Nuclear Repulsion	1275.77046395	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF267_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496929
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 )

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