Temephos_CONF10_water

Title:	Temephos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392245
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_CONF10_water
S	-0.115289	-3.480484	-0.306955
S	-3.706179	1.614532	2.227681
S	4.451150	1.254429	-2.603597
P	-5.138658	1.133241	1.051278
P	5.328403	0.883479	-0.941902
O	-5.077172	-0.361528	0.436037
O	4.402574	0.299487	0.247750
O	-5.318245	1.980265	-0.284333
O	-6.617710	1.158482	1.640579
O	6.489876	-0.205548	-0.943494
O	6.026098	2.103305	-0.193632
C	-1.566902	-2.496473	-0.080597
C	1.189033	-2.293615	-0.162896
C	-3.895173	-1.050946	0.262447
C	3.352505	-0.574262	0.066155
C	-1.816305	-1.377421	-0.871435
C	1.131062	-1.208697	0.707272
C	-2.499111	-2.892453	0.870337
C	2.342561	-2.511459	-0.907871
C	-2.974717	-0.642568	-0.691832
C	2.203386	-0.338459	0.805496
C	-3.671771	-2.171285	1.041169
C	3.433485	-1.664930	-0.784769
C	-5.370317	3.412684	-0.234865
C	-6.897121	0.606831	2.934339
C	7.503533	-0.193925	-1.957038
C	5.412950	3.400173	-0.172347
H	-1.103693	-1.069291	-1.625181
H	0.249340	-1.026430	1.307482
H	-2.309484	-3.756295	1.493636
H	2.401879	-3.345040	-1.595983
H	-3.167754	0.226362	-1.307806
H	2.152014	0.512987	1.471853
H	-4.398168	-2.474114	1.783938
H	4.327023	-1.872004	-1.358005
H	-6.226708	3.754496	0.346019
H	-5.475526	3.754034	-1.260804
H	-4.453963	3.821875	0.189696
H	-7.973856	0.662750	3.067911
H	-6.583896	-0.435714	2.998359
H	-6.404788	1.183836	3.716244
H	8.138439	-1.055144	-1.769333
H	7.063379	-0.279952	-2.950210
H	8.103980	0.713844	-1.901142
H	6.052021	4.032722	0.437314
H	5.346733	3.814569	-1.177589
H	4.418515	3.362378	0.272360

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	1.769369
S1	C12	1.768247
S2	P4	1.915088
S3	P5	1.915309
P4	O9	1.592328
P4	O8	1.591715
P4	O6	1.617602
P5	O10	1.592169
P5	O11	1.592062
P5	O7	1.616625
O6	C14	1.379330
O7	C15	1.378063
O8	C24	1.434219
O9	C25	1.433947
O10	C26	1.433495
O11	C27	1.434667
C12	C16	1.392804
C12	C18	1.389277
C13	C17	1.391977
C13	C19	1.390349
C14	C20	1.387321
C14	C22	1.382561
C15	C23	1.385708
C15	C21	1.386616
C16	H28	1.082078
C16	C20	1.383541
C17	H29	1.082085
C17	C21	1.384500
C18	C22	1.387227
C18	H30	1.081981
C19	C23	1.386319
C19	H31	1.082531
C20	H32	1.082463
C21	H33	1.082419
C22	H34	1.082157
C23	H35	1.081614
C24	H38	1.089676
C24	H36	1.089801
C24	H37	1.086342
C25	H39	1.086428
C25	H41	1.089359
C25	H40	1.090463
C26	H44	1.089819
C26	H43	1.089737
C26	H42	1.086295
C27	H47	1.089997
C27	H45	1.086378
C27	H46	1.089321

Solvation input


CPCM Dielectric	-0.03597898Eh
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	-2950.72134749	Eh
Nuclear Repulsion	3295.06071031	Eh
Electronic Energy	-6245.78205780	Eh
One Electron Energy	-10622.17305157	Eh
Two Electron Energy	4376.39099377	Eh
Potential Energy	-5893.29182125	Eh
Kinetic Energy	2942.57047376	Eh
Virial Ratio	2.00276998
Dispersion correction	-0.023312720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01454	-0.32914	-0.34367
y	8.56618	-7.53798	1.02820
z	1.65117	-1.17440	0.47676
μ [Debye]			3.01030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134749	Eh
Final Single Point Energy	-2950.74466021
CPCM Dielectric	-0.03597898	Eh
Nuclear Repulsion	3295.06071031	Eh
Dispersion correction	-0.023312720	Eh

Report data

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