Prothiofos_CONF570_gas

Title:	Prothiofos_CONF570_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394320
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_CONF570_gas
Cl	-1.890023	-1.841893	-1.025681
Cl	-5.529249	1.775726	0.560433
S	2.550764	-0.773520	-1.170875
S	0.625341	-0.696688	1.664172
P	1.143057	0.157673	0.032155
O	-0.059139	0.439504	-1.030001
O	1.736196	1.645885	0.139692
C	2.374349	-2.516668	-0.644192
C	3.337063	-2.886980	0.468804
C	3.164698	-4.340197	0.887555
C	-1.317093	0.755114	-0.608331
C	2.783314	1.926096	1.077319
C	-2.295010	-0.232049	-0.584678
C	-1.643417	2.052651	-0.251875
C	3.180161	3.373886	0.922755
C	-3.596199	0.079664	-0.226482
C	-2.939419	2.375179	0.110478
C	-3.907648	1.383981	0.119929
H	2.562340	-3.101108	-1.546421
H	1.338319	-2.691871	-0.352786
H	4.362273	-2.707459	0.136755
H	3.160173	-2.232076	1.323295
H	3.864214	-4.603406	1.680372
H	2.157325	-4.523568	1.263379
H	3.339181	-5.023440	0.054813
H	2.427021	1.718917	2.089156
H	3.635253	1.268000	0.881509
H	-0.876866	2.815496	-0.273905
H	2.341190	4.039125	1.124399
H	3.972936	3.611765	1.631744
H	3.552457	3.580787	-0.079815
H	-4.353591	-0.690847	-0.214447
H	-3.192929	3.389764	0.382479

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	1.717584
Cl2	C18	1.725427
S3	C8	1.829503
S3	P5	2.072689
S4	P5	1.913489
P5	O6	1.628766
P5	O7	1.605663
O6	C11	1.363768
O7	C12	1.433220
C8	C9	1.517468
C8	H19	1.091296
C8	H20	1.090400
C9	C10	1.522137
C9	H22	1.091029
C9	H21	1.092493
C10	H24	1.090719
C10	H23	1.089569
C10	H25	1.091203
C11	C14	1.384612
C11	C13	1.389738
C12	H26	1.092558
C12	C15	1.509130
C12	H27	1.094181
C13	C16	1.385122
C14	H28	1.081674
C14	C17	1.383815
C15	H31	1.089293
C15	H30	1.089837
C15	H29	1.089530
C16	H32	1.080497
C16	C18	1.385007
C17	C18	1.385652
C17	H33	1.080571

Total SCF energy

	Value	Units
Total Energy	-2636.99348578	Eh
Nuclear Repulsion	2112.23730927	Eh
Electronic Energy	-4749.23079505	Eh
One Electron Energy	-7836.23419559	Eh
Two Electron Energy	3087.00340054	Eh
Potential Energy	-5268.05062149	Eh
Kinetic Energy	2631.05713571	Eh
Virial Ratio	2.00225626
Dispersion correction	-0.017008563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.85898	-36.78871	1.07027
y	-5.02987	5.36331	0.33343
z	7.87977	-7.85017	0.02960
μ [Debye]			2.85038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99348578	Eh
Final Single Point Energy	-2637.01049434
Nuclear Repulsion	2112.23730927	Eh
Dispersion correction	-0.017008563	Eh

Report data

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