Prothiofos_CONF18_gas

Title:	Prothiofos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394431
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_CONF18_gas
Cl	-1.498024	-1.862164	-1.684274
Cl	-5.412859	1.056280	0.539701
S	3.018737	-0.504422	-0.806806
S	1.285246	0.109628	2.075227
P	1.528865	0.504566	0.217290
O	0.240279	0.236771	-0.742893
O	1.834563	2.029600	-0.171072
C	3.019260	-2.108786	0.065566
C	1.816632	-2.983311	-0.236924
C	1.952207	-4.353898	0.411335
C	-1.053721	0.461017	-0.391782
C	2.588295	2.898240	0.687036
C	-1.998868	-0.473329	-0.803982
C	-1.471481	1.579035	0.314582
C	4.066206	2.581198	0.704004
C	-3.342787	-0.291006	-0.524824
C	-2.811311	1.765269	0.606956
C	-3.739704	0.828768	0.185683
H	3.117066	-1.913479	1.134539
H	3.944570	-2.582705	-0.269654
H	0.911456	-2.497503	0.129383
H	1.699727	-3.082829	-1.317455
H	1.079975	-4.970988	0.198425
H	2.830673	-4.887517	0.044705
H	2.040288	-4.273572	1.495557
H	2.411451	3.896718	0.288933
H	2.174688	2.856334	1.697563
H	-0.753890	2.322747	0.629903
H	4.484543	2.565395	-0.301695
H	4.588521	3.349049	1.275324
H	4.269166	1.620717	1.175759
H	-4.066488	-1.022147	-0.855152
H	-3.127592	2.638835	1.158528

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	1.718901
Cl2	C18	1.725265
S3	C8	1.826203
S3	P5	2.070398
S4	P5	1.915008
P5	O6	1.629147
P5	O7	1.603124
O6	C11	1.359412
O7	C12	1.434920
C8	H19	1.091061
C8	H20	1.092323
C8	C9	1.517435
C9	H22	1.091383
C9	C10	1.522212
C9	H21	1.090658
C10	H25	1.090756
C10	H24	1.091270
C10	H23	1.089458
C11	C14	1.386881
C11	C13	1.391479
C12	C15	1.511630
C12	H27	1.092699
C12	H26	1.089366
C13	C16	1.384662
C14	C17	1.383947
C14	H28	1.080496
C15	H31	1.089160
C15	H30	1.090328
C15	H29	1.089351
C16	H32	1.080475
C16	C18	1.384289
C17	H33	1.080455
C17	C18	1.384348

Total SCF energy

	Value	Units
Total Energy	-2636.99248913	Eh
Nuclear Repulsion	2125.63467069	Eh
Electronic Energy	-4762.62715981	Eh
One Electron Energy	-7862.87105279	Eh
Two Electron Energy	3100.24389298	Eh
Potential Energy	-5268.05128599	Eh
Kinetic Energy	2631.05879686	Eh
Virial Ratio	2.00225525
Dispersion correction	-0.018153562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.21244	-31.29499	0.91745
y	-5.04055	5.39272	0.35217
z	7.04353	-7.00474	0.03879
μ [Debye]			2.49982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99248913	Eh
Final Single Point Energy	-2637.01064269
Nuclear Repulsion	2125.63467069	Eh
Dispersion correction	-0.018153562	Eh

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