Prothiofos_CONF5_water

Title:	Prothiofos_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393820
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_CONF5_water
Cl	-0.975403	2.662103	-0.587201
Cl	-5.330488	-0.286379	0.497434
S	2.860549	-1.307861	-0.659543
S	1.097544	0.337392	1.744552
P	1.555930	0.212513	-0.115684
O	0.283374	0.047801	-1.129911
O	2.221102	1.459540	-0.857371
C	2.672113	-2.518764	0.696452
C	1.376075	-3.304364	0.677707
C	1.137840	-4.084781	-0.601645
C	-1.013769	-0.028828	-0.705403
C	3.441216	2.057856	-0.364058
C	-1.737080	1.126954	-0.434625
C	-1.629960	-1.263360	-0.597570
C	3.148483	3.250792	0.508888
C	-3.070329	1.054995	-0.066364
C	-2.961414	-1.352918	-0.228291
C	-3.667101	-0.190640	0.036941
H	2.807438	-1.987173	1.637590
H	3.532140	-3.178451	0.565770
H	1.419210	-3.992656	1.526365
H	0.537601	-2.633694	0.877301
H	1.024393	-3.425415	-1.462741
H	1.965681	-4.764215	-0.811364
H	0.230503	-4.683684	-0.524890
H	4.039732	1.316345	0.168777
H	3.997185	2.348471	-1.252684
H	-1.067741	-2.161031	-0.819139
H	2.543078	3.989144	-0.013711
H	2.637170	2.964055	1.425113
H	4.089346	3.726176	0.784214
H	-3.629042	1.958057	0.136774
H	-3.435058	-2.321070	-0.149060

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	1.720498
Cl2	C18	1.728605
S3	P5	2.075898
S3	C8	1.827708
S4	P5	1.919945
P5	O7	1.596130
P5	O6	1.635599
O6	C11	1.366989
O7	C12	1.445689
C8	C9	1.515663
C8	H19	1.089331
C8	H20	1.091747
C9	C10	1.517415
C9	H21	1.093539
C9	H22	1.092096
C10	H24	1.091299
C10	H25	1.089879
C10	H23	1.090468
C11	C13	1.390083
C11	C14	1.383976
C12	H26	1.091775
C12	H27	1.087757
C12	C15	1.506925
C13	C16	1.385044
C14	C17	1.384615
C14	H28	1.082126
C15	H29	1.088480
C15	H31	1.089503
C15	H30	1.087717
C16	C18	1.385069
C16	H32	1.081178
C17	C18	1.385364
C17	H33	1.080710

Solvation input


CPCM Dielectric	-0.01879852Eh
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	-2636.99589621	Eh
Nuclear Repulsion	2156.77846836	Eh
Electronic Energy	-4793.77436457	Eh
One Electron Energy	-7925.98410534	Eh
Two Electron Energy	3132.20974077	Eh
Potential Energy	-5268.03574304	Eh
Kinetic Energy	2631.03984683	Eh
Virial Ratio	2.00226376
Dispersion correction	-0.018867385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.86985	-25.70374	1.16611
y	-15.61475	14.41692	-1.19783
z	2.56540	-2.64330	-0.07790
μ [Debye]			4.25375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99589621	Eh
Final Single Point Energy	-2637.0147636
CPCM Dielectric	-0.01879852	Eh
Nuclear Repulsion	2156.77846836	Eh
Dispersion correction	-0.018867385	Eh

Report data

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