Prothiofos_CONF452_water

Title:	Prothiofos_CONF452_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393834
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_CONF452_water
Cl	-1.171474	0.364469	-2.688593
Cl	-5.537690	0.000748	0.415729
S	1.280578	-1.385307	-0.964540
S	1.322503	-0.154758	2.231272
P	1.380096	0.215310	0.344277
O	0.167799	1.165618	-0.220988
O	2.604680	1.079533	-0.192080
C	1.907164	-2.792796	0.024429
C	3.383521	-3.082721	-0.164509
C	4.313516	-1.979825	0.309038
C	-1.155940	0.870182	-0.041092
C	3.072974	2.253132	0.521537
C	-1.912482	0.476873	-1.139999
C	-1.767281	1.015780	1.194129
C	4.318002	1.932958	1.305202
C	-3.265347	0.208520	-1.007877
C	-3.117877	0.748637	1.341697
C	-3.851500	0.339206	0.240173
H	1.302744	-3.635693	-0.311463
H	1.655765	-2.609988	1.069994
H	3.587379	-3.999753	0.395495
H	3.580719	-3.316411	-1.212846
H	5.350567	-2.314108	0.276352
H	4.242274	-1.094040	-0.321754
H	4.092884	-1.681622	1.335134
H	3.268823	2.997197	-0.248632
H	2.288418	2.646926	1.170125
H	-1.190985	1.354256	2.043406
H	4.117435	1.222279	2.106033
H	5.100905	1.528648	0.663632
H	4.697081	2.850359	1.756620
H	-3.846117	-0.097144	-1.867097
H	-3.586110	0.864427	2.308945

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	1.720428
Cl2	C18	1.728760
S3	P5	2.069995
S3	C8	1.830763
S4	P5	1.923803
P5	O6	1.640815
P5	O7	1.591906
O6	C11	1.368185
O7	C12	1.451166
C8	H20	1.090792
C8	C9	1.516372
C8	H19	1.090240
C9	H22	1.092020
C9	H21	1.093668
C9	C10	1.518393
C10	H23	1.090086
C10	H25	1.091090
C10	H24	1.089766
C11	C14	1.385896
C11	C13	1.390915
C12	H27	1.091452
C12	H26	1.088646
C12	C15	1.505569
C13	C16	1.385537
C14	C17	1.384648
C14	H28	1.080719
C15	H31	1.090460
C15	H29	1.089322
C15	H30	1.089961
C16	C18	1.385021
C16	H32	1.081195
C17	H33	1.080841
C17	C18	1.385349

Solvation input


CPCM Dielectric	-0.01564591Eh
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	-2636.99516978	Eh
Nuclear Repulsion	2136.92982311	Eh
Electronic Energy	-4773.92499289	Eh
One Electron Energy	-7886.40044757	Eh
Two Electron Energy	3112.47545468	Eh
Potential Energy	-5268.02716230	Eh
Kinetic Energy	2631.03199253	Eh
Virial Ratio	2.00226648
Dispersion correction	-0.018125402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.53674	-39.59151	0.94523
y	-5.58441	5.58883	0.00441
z	11.16594	-10.85404	0.31190
μ [Debye]			2.53002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99516978	Eh
Final Single Point Energy	-2637.01329518
CPCM Dielectric	-0.01564591	Eh
Nuclear Repulsion	2136.92982311	Eh
Dispersion correction	-0.018125402	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License