Prothiofos_CONF83_gas

Title:	Prothiofos_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394289
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_CONF83_gas
Cl	-1.431667	-1.775680	1.362225
Cl	-5.287578	1.523391	-0.362993
S	3.050487	-0.942056	-0.538471
S	1.238609	0.916393	1.702631
P	1.467088	0.319710	-0.101553
O	0.201508	-0.493975	-0.740194
O	1.664517	1.452229	-1.222133
C	3.147734	-1.951824	0.982598
C	2.233672	-3.163968	0.977846
C	2.550324	-4.164693	-0.121352
C	-1.065225	0.008135	-0.631549
C	2.261848	2.721734	-0.919272
C	-1.942631	-0.519350	0.309715
C	-1.506060	1.005359	-1.487559
C	3.754130	2.629445	-0.696142
C	-3.245442	-0.054651	0.393952
C	-2.804111	1.478353	-1.410755
C	-3.665520	0.945616	-0.465884
H	2.949713	-1.294483	1.830527
H	4.196694	-2.250348	1.036099
H	2.331655	-3.645651	1.955273
H	1.195845	-2.837024	0.902914
H	2.418390	-3.724959	-1.110072
H	3.579134	-4.522611	-0.049590
H	1.895495	-5.033087	-0.057689
H	2.035694	3.345091	-1.783676
H	1.766540	3.155688	-0.047998
H	-0.828376	1.402372	-2.230025
H	3.991624	2.071977	0.209172
H	4.257060	2.152636	-1.536697
H	4.162043	3.634299	-0.583191
H	-3.919877	-0.470639	1.128595
H	-3.141792	2.253917	-2.083020

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	1.716749
Cl2	C18	1.724959
S3	C8	1.828316
S3	P5	2.071256
S4	P5	1.913978
P5	O6	1.634515
P5	O7	1.605390
O6	C11	1.366942
O7	C12	1.435330
C8	H19	1.091006
C8	C9	1.518165
C8	H20	1.091923
C9	H21	1.094067
C9	C10	1.519854
C9	H22	1.090684
C10	H24	1.091652
C10	H23	1.090110
C10	H25	1.089478
C11	C13	1.390705
C11	C14	1.386198
C12	H27	1.092138
C12	C15	1.511691
C12	H26	1.089456
C13	C16	1.385770
C14	C17	1.383676
C14	H28	1.080801
C15	H29	1.089389
C15	H31	1.090359
C15	H30	1.089412
C16	H32	1.080560
C16	C18	1.384311
C17	C18	1.385141
C17	H33	1.080494

Total SCF energy

	Value	Units
Total Energy	-2636.99278401	Eh
Nuclear Repulsion	2141.73798755	Eh
Electronic Energy	-4778.73077157	Eh
One Electron Energy	-7895.26522812	Eh
Two Electron Energy	3116.53445656	Eh
Potential Energy	-5268.04677227	Eh
Kinetic Energy	2631.05398826	Eh
Virial Ratio	2.00225719
Dispersion correction	-0.018144234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.88975	-32.12162	0.76813
y	-5.24334	5.45325	0.20991
z	-3.55006	3.05349	-0.49657
μ [Debye]			2.38533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99278401	Eh
Final Single Point Energy	-2637.01092824
Nuclear Repulsion	2141.73798755	Eh
Dispersion correction	-0.018144234	Eh

Report data

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