Prothiofos_CONF384_water

Title:	Prothiofos_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393856
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_CONF384_water
Cl	-1.028909	1.350806	-2.414080
Cl	-5.328471	-0.915819	-0.122032
S	1.268849	-0.882041	-0.817741
S	1.508673	0.031462	2.461054
P	1.324662	0.603696	0.634968
O	-0.008639	1.494998	0.304228
O	2.342227	1.709148	0.104788
C	1.406247	-2.430950	0.149762
C	2.830672	-2.833483	0.476628
C	3.696028	-3.082787	-0.746352
C	-1.245299	0.912202	0.231061
C	3.714534	1.784180	0.545065
C	-1.852527	0.786919	-1.013472
C	-1.912312	0.485573	1.367304
C	4.597580	0.778928	-0.150629
C	-3.114379	0.229118	-1.130846
C	-3.173441	-0.078805	1.265185
C	-3.757961	-0.207168	0.016269
H	0.925491	-3.174128	-0.489189
H	0.795795	-2.328658	1.045497
H	3.285218	-2.078198	1.120741
H	2.767362	-3.747169	1.074489
H	4.693269	-3.412545	-0.455204
H	3.264981	-3.855225	-1.385829
H	3.814478	-2.180577	-1.348512
H	4.021104	2.801815	0.310548
H	3.755446	1.662571	1.629139
H	-1.452427	0.603999	2.338788
H	4.514988	0.854401	-1.234795
H	5.634338	0.978296	0.121450
H	4.371030	-0.244863	0.147467
H	-3.580398	0.133981	-2.101809
H	-3.688065	-0.411937	2.155494

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	1.719889
Cl2	C18	1.728530
S3	C8	1.831409
S3	P5	2.078676
S4	P5	1.922473
P5	O6	1.637529
P5	O7	1.593284
O6	C11	1.369063
O7	C12	1.443156
C8	C9	1.515870
C8	H20	1.088787
C8	H19	1.091649
C9	H21	1.091764
C9	H22	1.093740
C9	C10	1.518774
C10	H25	1.091151
C10	H24	1.091509
C10	H23	1.089953
C11	C13	1.390426
C11	C14	1.384907
C12	H27	1.091640
C12	H26	1.088377
C12	C15	1.508076
C13	C16	1.384626
C14	H28	1.081342
C14	C17	1.385423
C15	H30	1.090248
C15	H29	1.089924
C15	H31	1.090107
C16	C18	1.385791
C16	H32	1.081200
C17	C18	1.384894
C17	H33	1.080956

Solvation input


CPCM Dielectric	-0.01674958Eh
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	-2636.99507977	Eh
Nuclear Repulsion	2148.76422917	Eh
Electronic Energy	-4785.75930894	Eh
One Electron Energy	-7909.77088704	Eh
Two Electron Energy	3124.01157810	Eh
Potential Energy	-5268.02582798	Eh
Kinetic Energy	2631.03074821	Eh
Virial Ratio	2.00226692
Dispersion correction	-0.018444776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.69072	-37.63192	1.05880
y	-14.54977	13.55107	-0.99870
z	5.41911	-5.38276	0.03635
μ [Debye]			3.70072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99507977	Eh
Final Single Point Energy	-2637.01352454
CPCM Dielectric	-0.01674958	Eh
Nuclear Repulsion	2148.76422917	Eh
Dispersion correction	-0.018444776	Eh

Report data

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