Prothiofos_CONF60_water

Title:	Prothiofos_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393796
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_CONF60_water
Cl	-0.433531	1.603314	-2.128441
Cl	-4.735662	-1.156399	-0.483194
S	2.027544	-0.650412	-0.900351
S	1.904823	-0.542633	2.506307
P	1.809187	0.440192	0.862041
O	0.441229	1.328516	0.654374
O	2.882858	1.606329	0.776407
C	1.723610	-2.372861	-0.367650
C	0.254036	-2.732282	-0.268252
C	0.076868	-4.206632	0.062479
C	-0.765419	0.738730	0.404217
C	3.075862	2.471473	-0.370875
C	-1.290419	0.781962	-0.883042
C	-1.488137	0.135655	1.420979
C	2.387459	3.799451	-0.188601
C	-2.515447	0.199227	-1.164152
C	-2.715451	-0.447695	1.155489
C	-3.209875	-0.420827	-0.138136
H	2.253988	-2.544461	0.569026
H	2.219636	-2.965118	-1.139129
H	-0.221627	-2.125559	0.503995
H	-0.245988	-2.495985	-1.209856
H	0.536231	-4.456601	1.020030
H	-0.980452	-4.464205	0.126440
H	0.527134	-4.844894	-0.699283
H	4.154033	2.599878	-0.445431
H	2.742792	1.980944	-1.288535
H	-1.092713	0.125861	2.427258
H	2.691318	4.459873	-1.001149
H	1.302988	3.713497	-0.219458
H	2.677335	4.273345	0.748985
H	-2.917275	0.234009	-2.167267
H	-3.273037	-0.917861	1.953102

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	1.720434
Cl2	C18	1.728629
S3	C8	1.828381
S3	P5	2.084016
S4	P5	1.917994
P5	O6	1.644249
P5	O7	1.587444
O6	C11	1.366172
O7	C12	1.449821
C8	H19	1.090004
C8	H20	1.091783
C8	C9	1.516150
C9	C10	1.521341
C9	H22	1.092007
C9	H21	1.091207
C10	H24	1.090119
C10	H25	1.091054
C10	H23	1.091056
C11	C13	1.390874
C11	C14	1.385578
C12	C15	1.506867
C12	H27	1.092545
C12	H26	1.088347
C13	C16	1.385387
C14	H28	1.081228
C14	C17	1.384587
C15	H31	1.089803
C15	H30	1.088310
C15	H29	1.090285
C16	C18	1.385426
C16	H32	1.081164
C17	C18	1.385151
C17	H33	1.080807

Solvation input


CPCM Dielectric	-0.01729469Eh
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	-2636.99527009	Eh
Nuclear Repulsion	2189.47968407	Eh
Electronic Energy	-4826.47495416	Eh
One Electron Energy	-7990.65682485	Eh
Two Electron Energy	3164.18187068	Eh
Potential Energy	-5268.01222744	Eh
Kinetic Energy	2631.01695735	Eh
Virial Ratio	2.00227224
Dispersion correction	-0.020347712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72214	-14.91659	-0.19446
y	-8.06611	7.95189	-0.11422
z	1.82996	-3.12307	-1.29311
μ [Debye]			3.33644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99527009	Eh
Final Single Point Energy	-2637.0156178
CPCM Dielectric	-0.01729469	Eh
Nuclear Repulsion	2189.47968407	Eh
Dispersion correction	-0.020347712	Eh

Report data

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