Prothiofos_CONF103_water

Title:	Prothiofos_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393971
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_CONF103_water
Cl	-1.407807	-2.152901	-1.197589
Cl	-5.403691	1.009719	0.487717
S	3.018322	-0.690244	-0.615151
S	1.157680	0.433872	2.033754
P	1.536956	0.535765	0.153779
O	0.251556	0.185427	-0.796177
O	1.896505	1.959058	-0.475684
C	3.041163	-2.060371	0.597713
C	1.886894	-3.033784	0.468817
C	1.823303	-3.742397	-0.872273
C	-1.048577	0.411417	-0.449014
C	3.181168	2.613857	-0.386376
C	-1.955973	-0.629332	-0.614850
C	-1.499545	1.639612	0.010568
C	3.637898	2.893279	1.022811
C	-3.301048	-0.451295	-0.335699
C	-2.839456	1.828824	0.304039
C	-3.727905	0.780463	0.129837
H	3.094673	-1.620605	1.592952
H	3.995254	-2.554794	0.404786
H	2.013093	-3.769878	1.267538
H	0.945039	-2.521718	0.676217
H	1.011692	-4.469859	-0.888031
H	1.653618	-3.043801	-1.691997
H	2.751435	-4.278591	-1.078084
H	3.920473	2.017586	-0.923980
H	3.042965	3.542555	-0.936453
H	-0.813464	2.468016	0.125757
H	3.878518	1.983643	1.571583
H	4.544666	3.496489	0.969619
H	2.893633	3.454898	1.586111
H	-3.996963	-1.266827	-0.475739
H	-3.179066	2.790706	0.661038

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	1.720852
Cl2	C18	1.728842
S3	C8	1.829975
S3	P5	2.070941
S4	P5	1.920557
P5	O6	1.636278
P5	O7	1.597267
O6	C11	1.364529
O7	C12	1.444679
C8	C9	1.515415
C8	H19	1.089384
C8	H20	1.091771
C9	H21	1.093488
C9	C10	1.518123
C9	H22	1.091933
C10	H24	1.090310
C10	H25	1.091463
C10	H23	1.090028
C11	C13	1.390693
C11	C14	1.386741
C12	H26	1.091389
C12	H27	1.088193
C12	C15	1.507477
C13	C16	1.385225
C14	H28	1.081771
C14	C17	1.384662
C15	H30	1.090376
C15	H29	1.089260
C15	H31	1.089336
C16	H32	1.081204
C16	C18	1.384254
C17	H33	1.080741
C17	C18	1.385189

Solvation input


CPCM Dielectric	-0.01709435Eh
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	-2636.99435687	Eh
Nuclear Repulsion	2140.14113993	Eh
Electronic Energy	-4777.13549680	Eh
One Electron Energy	-7892.74129715	Eh
Two Electron Energy	3115.60580035	Eh
Potential Energy	-5268.01202762	Eh
Kinetic Energy	2631.01767074	Eh
Virial Ratio	2.00227163
Dispersion correction	-0.018627777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.12542	-30.49145	1.63397
y	-2.48537	2.88443	0.39906
z	3.25447	-3.53244	-0.27797
μ [Debye]			4.33329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99435687	Eh
Final Single Point Energy	-2637.01298465
CPCM Dielectric	-0.01709435	Eh
Nuclear Repulsion	2140.14113993	Eh
Dispersion correction	-0.018627777	Eh

Report data

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