Prothiofos_CONF144_gas

Title:	Prothiofos_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394447
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_CONF144_gas
Cl	-0.884528	2.740889	0.663260
Cl	-5.473790	0.059335	-0.037260
S	1.504414	-2.077651	-0.809199
S	1.210685	-0.013224	1.911352
P	1.451208	-0.168678	0.018059
O	0.295914	0.534658	-0.906948
O	2.735036	0.515063	-0.633254
C	1.919112	-3.146823	0.613793
C	3.389598	-3.521965	0.685767
C	4.325080	-2.345316	0.907332
C	-1.036430	0.390770	-0.658997
C	3.272376	1.765621	-0.172336
C	-1.721551	1.371809	0.050252
C	-1.734447	-0.692094	-1.170141
C	2.734223	2.930166	-0.970390
C	-3.090050	1.272330	0.242807
C	-3.100613	-0.802860	-0.981345
C	-3.769173	0.181467	-0.272616
H	1.296585	-4.032266	0.482047
H	1.582777	-2.641770	1.521070
H	3.492243	-4.235293	1.509130
H	3.674848	-4.060887	-0.220542
H	5.349830	-2.690437	1.042589
H	4.318866	-1.666391	0.055102
H	4.043515	-1.773274	1.792190
H	3.067260	1.885332	0.894217
H	4.351238	1.673688	-0.295383
H	-1.200856	-1.447795	-1.729456
H	2.917476	2.798140	-2.035948
H	1.665333	3.066498	-0.817841
H	3.237051	3.844678	-0.653914
H	-3.615637	2.041641	0.789830
H	-3.639059	-1.647264	-1.387085

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	1.717779
Cl2	C18	1.725117
S3	P5	2.081193
S3	C8	1.827569
S4	P5	1.914830
P5	O6	1.638604
P5	O7	1.593714
O6	C11	1.362837
O7	C12	1.437037
C8	H20	1.091490
C8	C9	1.519290
C8	H19	1.090370
C9	C10	1.519447
C9	H22	1.092337
C9	H21	1.094212
C10	H25	1.090635
C10	H23	1.089732
C10	H24	1.089621
C11	C13	1.390993
C11	C14	1.386034
C12	H27	1.089741
C12	H26	1.092675
C12	C15	1.510849
C13	C16	1.385555
C14	H28	1.081035
C14	C17	1.383590
C15	H31	1.090562
C15	H29	1.089232
C15	H30	1.088294
C16	H32	1.080424
C16	C18	1.384504
C17	H33	1.080540
C17	C18	1.384980

Total SCF energy

	Value	Units
Total Energy	-2636.99153933	Eh
Nuclear Repulsion	2142.46438315	Eh
Electronic Energy	-4779.45592248	Eh
One Electron Energy	-7896.73346036	Eh
Two Electron Energy	3117.27753788	Eh
Potential Energy	-5268.05029760	Eh
Kinetic Energy	2631.05875827	Eh
Virial Ratio	2.00225490
Dispersion correction	-0.018369218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.85332	-35.12797	0.72535
y	-11.97890	11.51659	-0.46231
z	-0.43796	0.08575	-0.35221
μ [Debye]			2.36253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99153933	Eh
Final Single Point Energy	-2637.00990855
Nuclear Repulsion	2142.46438315	Eh
Dispersion correction	-0.018369218	Eh

Report data

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