Temephos_CONF566_water

Title:	Temephos_CONF566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392025
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_CONF566_water
S	-0.031397	-3.236818	-0.303465
S	-4.234385	2.569834	0.167322
S	5.124897	0.624657	-2.612544
P	-5.414047	1.192162	0.770891
P	5.642042	0.704123	-0.769095
O	-5.135177	-0.312323	0.248693
O	4.451011	0.573138	0.317471
O	-6.911588	1.408900	0.288803
O	-5.466464	0.926813	2.346341
O	6.648352	-0.407566	-0.235103
O	6.342878	2.041659	-0.265717
C	-1.498673	-2.261631	-0.145229
C	1.265037	-2.048947	-0.105028
C	-3.899996	-0.909315	0.142722
C	3.404191	-0.314569	0.148677
C	-2.480798	-2.365026	-1.123176
C	2.425305	-2.458194	0.544628
C	-1.727653	-1.469842	0.976021
C	1.185205	-0.761362	-0.628819
C	-3.684255	-1.691482	-0.979113
C	3.505589	-1.595791	0.660700
C	-2.920122	-0.781171	1.119526
C	2.252014	0.110934	-0.493803
C	-7.960360	0.461097	0.551959
C	-5.469680	2.023018	3.269672
C	7.727125	-0.888736	-1.048151
C	5.831190	3.327199	-0.638440
H	-2.312699	-2.967382	-2.006165
H	2.494432	-3.451287	0.969691
H	-0.977272	-1.386612	1.751461
H	0.293629	-0.429779	-1.144719
H	-4.450010	-1.774828	-1.739200
H	4.404791	-1.915943	1.170562
H	-3.079205	-0.187280	2.008998
H	2.188041	1.115101	-0.891340
H	-8.897675	0.984635	0.385202
H	-7.934747	0.101262	1.579822
H	-7.892631	-0.381471	-0.134304
H	-4.549546	2.600398	3.187737
H	-6.325657	2.677706	3.106415
H	-5.536778	1.589579	4.263574
H	8.450627	-0.098857	-1.247500
H	8.208683	-1.681374	-0.482529
H	7.356551	-1.291394	-1.989965
H	4.838928	3.491233	-0.218304
H	6.518325	4.064290	-0.232353
H	5.789775	3.432647	-1.722311

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	1.769507
S1	C12	1.768877
S2	P4	1.911512
S3	P5	1.916261
P4	O8	1.588085
P4	O9	1.598499
P4	O6	1.616767
P5	O11	1.591717
P5	O7	1.617510
P5	O10	1.591747
O6	C14	1.375973
O7	C15	1.382876
O8	C24	1.437882
O9	C25	1.433254
O10	C26	1.433988
O11	C27	1.432955
C12	C16	1.389835
C12	C18	1.391605
C13	C17	1.391315
C13	C19	1.392338
C14	C22	1.389504
C14	C20	1.384501
C15	C23	1.386126
C15	C21	1.383466
C16	H28	1.082016
C16	C20	1.386623
C17	H29	1.082447
C17	C21	1.387164
C18	C22	1.384501
C18	H30	1.082269
C19	H31	1.082131
C19	C23	1.384634
C20	H32	1.082155
C21	H33	1.082137
C22	H34	1.081284
C23	H35	1.081887
C24	H37	1.089330
C24	H36	1.086489
C24	H38	1.088791
C25	H39	1.089370
C25	H40	1.089938
C25	H41	1.086376
C26	H44	1.089253
C26	H43	1.086325
C26	H42	1.089543
C27	H45	1.089957
C27	H46	1.086446
C27	H47	1.089776

Solvation input


CPCM Dielectric	-0.03776537Eh
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	-2950.72104811	Eh
Nuclear Repulsion	3269.17351119	Eh
Electronic Energy	-6219.89455930	Eh
One Electron Energy	-10570.32235728	Eh
Two Electron Energy	4350.42779797	Eh
Potential Energy	-5893.27162802	Eh
Kinetic Energy	2942.55057990	Eh
Virial Ratio	2.00277666
Dispersion correction	-0.023245001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82674	0.91518	-0.91156
y	2.94731	-3.12528	-0.17797
z	6.72935	-4.86026	1.86910
μ [Debye]			5.30509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72104811	Eh
Final Single Point Energy	-2950.74429311
CPCM Dielectric	-0.03776537	Eh
Nuclear Repulsion	3269.17351119	Eh
Dispersion correction	-0.023245001	Eh

Report data

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