Prothiofos_CONF60_gas

Title:	Prothiofos_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394311
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_CONF60_gas
Cl	-0.469163	1.693808	-2.163829
Cl	-4.777302	-1.069250	-0.552469
S	1.933771	-0.670038	-0.954872
S	1.862610	-0.567356	2.453148
P	1.782240	0.424025	0.822440
O	0.429836	1.337992	0.601534
O	2.874291	1.570111	0.706688
C	1.731007	-2.391358	-0.381907
C	0.282190	-2.804047	-0.200805
C	0.168043	-4.277498	0.164383
C	-0.778497	0.767533	0.349672
C	2.992459	2.461208	-0.415225
C	-1.320052	0.854087	-0.928887
C	-1.494898	0.132021	1.352553
C	2.452286	3.830172	-0.078057
C	-2.554040	0.291731	-1.210836
C	-2.729456	-0.432821	1.082294
C	-3.245246	-0.357839	-0.201404
H	2.306903	-2.520645	0.534641
H	2.213846	-2.981056	-1.163988
H	-0.168982	-2.197032	0.585183
H	-0.276700	-2.595924	-1.115670
H	0.683416	-4.495187	1.100646
H	-0.875340	-4.565819	0.288699
H	0.595999	-4.918792	-0.607695
H	4.057547	2.505639	-0.640076
H	2.490675	2.055773	-1.297430
H	-1.076391	0.081579	2.348343
H	2.656862	4.512495	-0.903567
H	1.376663	3.808867	0.081856
H	2.929867	4.231980	0.814322
H	-2.966253	0.362055	-2.207185
H	-3.284073	-0.928515	1.866067

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	1.718786
Cl2	C18	1.725267
S3	C8	1.825471
S3	P5	2.092552
S4	P5	1.910106
P5	O6	1.647159
P5	O7	1.587289
O6	C11	1.359752
O7	C12	1.437604
C8	H19	1.090152
C8	H20	1.092029
C8	C9	1.517294
C9	C10	1.522317
C9	H22	1.092086
C9	H21	1.090780
C10	H24	1.089602
C10	H25	1.091104
C10	H23	1.090682
C11	C13	1.391218
C11	C14	1.386678
C12	C15	1.509812
C12	H26	1.089470
C12	H27	1.092909
C13	C16	1.385087
C14	H28	1.081337
C14	C17	1.384276
C15	H31	1.088978
C15	H30	1.087654
C15	H29	1.090359
C16	C18	1.385157
C16	H32	1.080544
C17	C18	1.385475
C17	H33	1.080561

Total SCF energy

	Value	Units
Total Energy	-2636.99083718	Eh
Nuclear Repulsion	2186.99275294	Eh
Electronic Energy	-4823.98359012	Eh
One Electron Energy	-7985.32949203	Eh
Two Electron Energy	3161.34590190	Eh
Potential Energy	-5268.04283064	Eh
Kinetic Energy	2631.05199346	Eh
Virial Ratio	2.00225721
Dispersion correction	-0.020082552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.37736	-15.43024	-0.05288
y	-8.65236	8.64828	-0.00408
z	2.82722	-3.58965	-0.76243
μ [Debye]			1.94263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99083718	Eh
Final Single Point Energy	-2637.01091974
Nuclear Repulsion	2186.99275294	Eh
Dispersion correction	-0.020082552	Eh

Report data

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