Prothiofos_CONF278_water

Title:	Prothiofos_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393897
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF278_water
Cl	-0.961225	2.018507	-2.104658
Cl	-5.544687	1.300662	0.591891
S	2.604733	-1.231514	-1.012509
S	0.928926	-0.933868	1.966634
P	1.159658	-0.327024	0.156919
O	-0.148564	-0.503625	-0.811645
O	1.463479	1.224671	-0.048102
C	2.606936	-2.944968	-0.348999
C	3.637134	-3.158901	0.743059
C	5.070883	-2.978237	0.276033
C	-1.394986	-0.065840	-0.443434
C	2.186346	2.016233	0.919844
C	-1.903224	1.107142	-0.990353
C	-2.180812	-0.819326	0.413208
C	3.665987	1.725238	0.922683
C	-3.183209	1.534691	-0.674449
C	-3.460810	-0.404185	0.737959
C	-3.946867	0.773893	0.194928
H	2.816561	-3.571576	-1.217014
H	1.600575	-3.190254	-0.012434
H	3.421713	-2.495167	1.581992
H	3.498203	-4.178530	1.113327
H	5.311167	-3.659141	-0.542109
H	5.258973	-1.960854	-0.070994
H	5.769666	-3.177675	1.088513
H	1.992453	3.046540	0.627819
H	1.751688	1.858051	1.908146
H	-1.795466	-1.744931	0.817029
H	4.156979	2.427288	1.597149
H	3.887148	0.718333	1.277291
H	4.103744	1.851183	-0.067274
H	-3.572510	2.446428	-1.105777
H	-4.067475	-0.999848	1.405293

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720356
Cl2	C18	1.728610
S3	C8	1.837437
S3	P5	2.067343
S4	P5	1.922645
P5	O6	1.637299
P5	O7	1.594396
O6	C11	1.371424
O7	C12	1.444308
C8	C9	1.516465
C8	H19	1.090885
C8	H20	1.089130
C9	H22	1.093638
C9	H21	1.091218
C9	C10	1.518680
C10	H24	1.091272
C10	H23	1.091203
C10	H25	1.090044
C11	C13	1.390436
C11	C14	1.385316
C12	H27	1.091187
C12	C15	1.507987
C12	H26	1.088304
C13	C16	1.385985
C14	C17	1.384269
C14	H28	1.080883
C15	H30	1.090191
C15	H29	1.090345
C15	H31	1.089728
C16	C18	1.384848
C16	H32	1.081140
C17	H33	1.080829
C17	C18	1.385280

Solvation input


CPCM Dielectric	-0.01611030Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99479905	Eh
Nuclear Repulsion	2114.84281818	Eh
Electronic Energy	-4751.83761723	Eh
One Electron Energy	-7842.12093313	Eh
Two Electron Energy	3090.28331591	Eh
Potential Energy	-5268.01833851	Eh
Kinetic Energy	2631.02353947	Eh
Virial Ratio	2.00226956
Dispersion correction	-0.017470992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.02515	-39.03045	0.99470
y	-15.88789	15.35174	-0.53615
z	9.80559	-9.53107	0.27452
μ [Debye]			2.95577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99479905	Eh
Final Single Point Energy	-2637.01227004
CPCM Dielectric	-0.0161103	Eh
Nuclear Repulsion	2114.84281818	Eh
Dispersion correction	-0.017470992	Eh

Report data

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