Prothiofos_CONF150_water

Title:	Prothiofos_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393950
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_CONF150_water
Cl	-1.191145	3.095891	-0.945626
Cl	-5.400711	0.008497	0.316213
S	1.816004	-1.680624	-1.285787
S	1.391214	-0.392290	1.878308
P	1.587315	-0.072985	-0.005084
O	0.322510	0.660210	-0.739456
O	2.757975	0.911990	-0.445070
C	3.015914	-2.711733	-0.357383
C	2.345238	-3.760912	0.510066
C	3.381508	-4.585192	1.260881
C	-0.992939	0.454632	-0.447589
C	3.285796	1.941096	0.426006
C	-1.840554	1.555362	-0.533306
C	-1.519897	-0.783511	-0.112797
C	2.350814	3.115928	0.568487
C	-3.199681	1.425646	-0.304429
C	-2.876264	-0.924713	0.129061
C	-3.704652	0.179938	0.029758
H	3.669839	-2.060744	0.223112
H	3.632613	-3.175103	-1.128219
H	1.672669	-3.274124	1.217762
H	1.733544	-4.411928	-0.117595
H	3.982963	-3.958732	1.921210
H	2.900842	-5.346453	1.875356
H	4.060709	-5.093954	0.575076
H	3.520293	1.502584	1.397288
H	4.220383	2.238124	-0.044924
H	-0.884695	-1.657307	-0.054270
H	2.088883	3.541742	-0.399362
H	1.434992	2.850496	1.096173
H	2.853587	3.888718	1.150325
H	-3.847174	2.288044	-0.382346
H	-3.273802	-1.896000	0.387315

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	1.721909
Cl2	C18	1.728602
S3	C8	1.834367
S3	P5	2.068091
S4	P5	1.920306
P5	O6	1.636034
P5	O7	1.591920
O6	C11	1.363031
O7	C12	1.447905
C8	H20	1.090513
C8	C9	1.517581
C8	H19	1.090128
C9	H22	1.091764
C9	C10	1.522175
C9	H21	1.090938
C10	H25	1.091092
C10	H23	1.090979
C10	H24	1.090017
C11	C13	1.391907
C11	C14	1.386639
C12	H26	1.091178
C12	C15	1.508218
C12	H27	1.087867
C13	C16	1.384354
C14	H28	1.081862
C14	C17	1.384978
C15	H31	1.090193
C15	H29	1.089338
C15	H30	1.089787
C16	C18	1.385087
C16	H32	1.081225
C17	C18	1.384320
C17	H33	1.080801

Solvation input


CPCM Dielectric	-0.01662979Eh
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	-2636.99594476	Eh
Nuclear Repulsion	2107.43395737	Eh
Electronic Energy	-4744.42990213	Eh
One Electron Energy	-7827.00322035	Eh
Two Electron Energy	3082.57331822	Eh
Potential Energy	-5268.01360253	Eh
Kinetic Energy	2631.01765777	Eh
Virial Ratio	2.00227223
Dispersion correction	-0.017604337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.47645	-32.08285	1.39360
y	-17.76272	17.06627	-0.69646
z	8.07299	-8.14609	-0.07309
μ [Debye]			3.96431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99594476	Eh
Final Single Point Energy	-2637.01354909
CPCM Dielectric	-0.01662979	Eh
Nuclear Repulsion	2107.43395737	Eh
Dispersion correction	-0.017604337	Eh

Report data

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