Prothiofos_CONF578_gas

Title:	Prothiofos_CONF578_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394317
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_CONF578_gas
Cl	-0.628110	1.530217	-2.498321
Cl	-5.020068	2.327847	0.477325
S	2.517147	-1.612235	-1.062093
S	1.019025	-1.197008	1.988365
P	1.180525	-0.620962	0.161675
O	-0.191718	-0.760318	-0.722657
O	1.597880	0.897862	-0.088068
C	2.352075	-3.329490	-0.432774
C	3.408146	-3.687356	0.597330
C	4.827212	-3.638886	0.055610
C	-1.303253	-0.033338	-0.408452
C	1.828882	1.846747	0.964795
C	-1.634893	1.072596	-1.185045
C	-2.127138	-0.401383	0.643929
C	0.551385	2.539390	1.376034
C	-2.781965	1.801170	-0.914509
C	-3.272482	0.323584	0.925617
C	-3.590468	1.421988	0.143691
H	2.434914	-3.956179	-1.322264
H	1.346783	-3.464097	-0.035338
H	3.302160	-3.028299	1.460312
H	3.183406	-4.697315	0.953149
H	4.951807	-4.306858	-0.798591
H	5.098274	-2.632879	-0.265946
H	5.544514	-3.942774	0.817163
H	2.293368	1.349194	1.818589
H	2.546250	2.555418	0.552765
H	-1.867196	-1.263621	1.241607
H	0.070175	3.023138	0.526773
H	-0.153682	1.840637	1.826336
H	0.777657	3.306563	2.117436
H	-3.036756	2.655107	-1.525684
H	-3.911983	0.032761	1.746675

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	1.716893
Cl2	C18	1.725007
S3	P5	2.065621
S3	C8	1.836370
S4	P5	1.922162
P5	O7	1.594799
P5	O6	1.638449
O6	C11	1.364820
O7	C12	1.436059
C8	H19	1.091235
C8	H20	1.089351
C8	C9	1.518048
C9	H21	1.091021
C9	C10	1.519723
C9	H22	1.094135
C10	H25	1.089419
C10	H23	1.091499
C10	H24	1.090377
C11	C14	1.386272
C11	C13	1.391464
C12	H26	1.091911
C12	H27	1.089312
C12	C15	1.510255
C13	C16	1.385563
C14	C17	1.384463
C14	H28	1.080853
C15	H29	1.089412
C15	H31	1.090610
C15	H30	1.090022
C16	H32	1.080584
C16	C18	1.384646
C17	H33	1.080590
C17	C18	1.385285

Total SCF energy

	Value	Units
Total Energy	-2636.99057810	Eh
Nuclear Repulsion	2138.72188207	Eh
Electronic Energy	-4775.71246018	Eh
One Electron Energy	-7889.12336735	Eh
Two Electron Energy	3113.41090717	Eh
Potential Energy	-5268.04825024	Eh
Kinetic Energy	2631.05767214	Eh
Virial Ratio	2.00225495
Dispersion correction	-0.018740687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.41605	-28.04040	0.37566
y	-16.05252	15.90000	-0.15252
z	11.67061	-11.42913	0.24148
μ [Debye]			1.19948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9905781	Eh
Final Single Point Energy	-2637.00931879
Nuclear Repulsion	2138.72188207	Eh
Dispersion correction	-0.018740687	Eh

Report data

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