Prothiofos_CONF162_gas

Title:	Prothiofos_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394439
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_CONF162_gas
Cl	-1.599985	-2.185510	-0.335379
Cl	-5.406326	1.541676	0.314240
S	2.770874	-0.835419	-1.143694
S	0.978364	0.131287	1.627175
P	1.334113	0.344967	-0.242979
O	0.049801	0.069631	-1.215782
O	1.777964	1.803910	-0.740761
C	2.469130	-2.431643	-0.297013
C	3.364251	-2.626237	0.912996
C	3.088495	-3.958722	1.595514
C	-1.206901	0.433452	-0.831564
C	2.451872	2.726873	0.129517
C	-2.098935	-0.542664	-0.404195
C	-1.621144	1.753559	-0.897240
C	3.894485	2.350903	0.377359
C	-3.395546	-0.205351	-0.052922
C	-2.913293	2.103451	-0.547137
C	-3.791745	1.119521	-0.123556
H	2.651869	-3.192834	-1.056449
H	1.414563	-2.496549	-0.028462
H	4.410265	-2.569241	0.603946
H	3.195630	-1.807563	1.613838
H	2.059839	-4.012546	1.953538
H	3.249585	-4.799899	0.919366
H	3.742572	-4.099247	2.455277
H	2.382355	3.687361	-0.380050
H	1.904712	2.800802	1.071792
H	-0.927356	2.508735	-1.240215
H	4.374269	3.137859	0.960195
H	3.976505	1.423226	0.942965
H	4.446324	2.237571	-0.554987
H	-4.083504	-0.970413	0.276867
H	-3.232872	3.134029	-0.603595

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	1.718322
Cl2	C18	1.725327
S3	C8	1.831898
S3	P5	2.066127
S4	P5	1.915644
P5	O6	1.634507
P5	O7	1.604153
O6	C11	1.363558
O7	C12	1.436453
C8	C9	1.517640
C8	H19	1.090664
C8	H20	1.090158
C9	H22	1.090798
C9	H21	1.092202
C9	C10	1.522297
C10	H24	1.091194
C10	H25	1.089384
C10	H23	1.090510
C11	C14	1.385133
C11	C13	1.389666
C12	H27	1.092123
C12	C15	1.511262
C12	H26	1.089508
C13	C16	1.385053
C14	H28	1.081325
C14	C17	1.383707
C15	H30	1.089597
C15	H29	1.090500
C15	H31	1.089330
C16	H32	1.080448
C16	C18	1.384647
C17	H33	1.080467
C17	C18	1.385358

Total SCF energy

	Value	Units
Total Energy	-2636.99244095	Eh
Nuclear Repulsion	2129.64565507	Eh
Electronic Energy	-4766.63809602	Eh
One Electron Energy	-7871.02897121	Eh
Two Electron Energy	3104.39087518	Eh
Potential Energy	-5268.05006498	Eh
Kinetic Energy	2631.05762402	Eh
Virial Ratio	2.00225568
Dispersion correction	-0.017991313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.62336	-35.79055	0.83280
y	-4.07065	4.44536	0.37471
z	7.27628	-7.41673	-0.14046
μ [Debye]			2.34851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99244095	Eh
Final Single Point Energy	-2637.01043226
Nuclear Repulsion	2129.64565507	Eh
Dispersion correction	-0.017991313	Eh

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