Temephos_CONF51_water

Title:	Temephos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392058
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF51_water
S	0.003941	-3.108723	0.002969
S	-5.066452	1.249036	-1.726592
S	5.061673	1.263739	1.723736
P	-5.751720	0.862170	0.019239
P	5.750339	0.874337	-0.020192
O	-4.683482	0.324971	1.109518
O	4.684583	0.332025	-1.110377
O	-6.874571	-0.259983	0.148477
O	-6.414660	2.069163	0.818518
O	6.411696	2.080765	-0.821472
O	6.875942	-0.245519	-0.145606
C	-1.359107	-2.020606	0.294490
C	1.364891	-2.018659	-0.291127
C	-3.598269	-0.468783	0.802081
C	3.600996	-0.463505	-0.801838
C	-2.604167	-2.403071	-0.192233
C	1.250413	-0.857748	-1.051451
C	-1.246569	-0.856929	1.050877
C	2.610410	-2.396852	0.197767
C	-3.730720	-1.638908	0.073174
C	2.363217	-0.068594	-1.286588
C	-2.360940	-0.069526	1.284455
C	3.735496	-1.631073	-0.069197
C	-7.967300	-0.306516	-0.779103
C	-5.831975	3.378897	0.785238
C	5.827040	3.389648	-0.792455
C	7.967211	-0.288128	0.783843
H	-2.707722	-3.301723	-0.786508
H	0.293545	-0.553049	-1.454285
H	-0.290062	-0.548825	1.451982
H	2.715430	-3.293314	0.795090
H	-4.693415	-1.967787	-0.295077
H	2.271594	0.842891	-1.862851
H	-2.270860	0.843904	1.857882
H	4.698585	-1.956563	0.301041
H	-8.569935	-1.167389	-0.503824
H	-7.606982	-0.430309	-1.799970
H	-8.577366	0.594074	-0.714151
H	-5.824084	3.775456	-0.229386
H	-6.454562	4.009416	1.413721
H	-4.816461	3.370386	1.180926
H	6.450745	4.019885	-1.420113
H	4.812816	3.378887	-1.191370
H	5.815322	3.788117	0.221387
H	7.605383	-0.406967	1.804783
H	8.569999	-1.150464	0.513532
H	8.577587	0.612007	0.715534

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.768309
S1	C12	1.768299
S2	P4	1.914989
S3	P5	1.914988
P4	O8	1.592710
P4	O9	1.592221
P4	O6	1.618154
P5	O11	1.592730
P5	O10	1.592140
P5	O7	1.618160
O6	C14	1.379221
O7	C15	1.379212
O8	C24	1.434094
O9	C25	1.433887
O10	C26	1.433820
O11	C27	1.434071
C12	C16	1.390451
C12	C18	1.392455
C13	C19	1.390455
C13	C17	1.392448
C14	C20	1.384934
C14	C22	1.386749
C15	C23	1.384943
C15	C21	1.386735
C16	C20	1.386906
C16	H28	1.082341
C17	H29	1.081995
C17	C21	1.384336
C18	H30	1.081998
C18	C22	1.384336
C19	H31	1.082344
C19	C23	1.386905
C20	H32	1.081920
C21	H33	1.082256
C22	H34	1.082260
C23	H35	1.081924
C24	H37	1.089644
C24	H36	1.086301
C24	H38	1.089707
C25	H39	1.089396
C25	H40	1.086352
C25	H41	1.089913
C26	H44	1.089399
C26	H42	1.086352
C26	H43	1.089908
C27	H45	1.089661
C27	H46	1.086299
C27	H47	1.089710

Solvation input


CPCM Dielectric	-0.03588401Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72128789	Eh
Nuclear Repulsion	3260.30707823	Eh
Electronic Energy	-6211.02836612	Eh
One Electron Energy	-10552.44488227	Eh
Two Electron Energy	4341.41651615	Eh
Potential Energy	-5893.26980920	Eh
Kinetic Energy	2942.54852131	Eh
Virial Ratio	2.00277744
Dispersion correction	-0.022975868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00534	0.00607	0.00073
y	8.00281	-6.87652	1.12628
z	-0.00264	0.00274	0.00010
μ [Debye]			2.86278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72128789	Eh
Final Single Point Energy	-2950.74426376
CPCM Dielectric	-0.03588401	Eh
Nuclear Repulsion	3260.30707823	Eh
Dispersion correction	-0.022975868	Eh

Report data

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