Prothiofos_CONF688_gas

Title:	Prothiofos_CONF688_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394299
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_CONF688_gas
Cl	-0.590597	-0.546968	-2.358739
Cl	-4.786857	2.272152	-0.576664
S	2.507745	-2.100515	0.970147
S	1.229445	0.353284	2.782155
P	1.269552	-0.461585	1.051743
O	-0.134878	-1.118199	0.509774
O	1.640879	0.487133	-0.183347
C	2.415558	-2.647603	-0.782558
C	3.763727	-2.540373	-1.477392
C	4.256318	-1.114670	-1.661220
C	-1.207755	-0.312244	0.262954
C	1.971035	1.877426	-0.051755
C	-1.539927	0.027191	-1.044189
C	-1.995618	0.150832	1.306581
C	0.739603	2.743875	-0.168694
C	-2.646384	0.818970	-1.307144
C	-3.100524	0.945385	1.055986
C	-3.414692	1.279403	-0.251254
H	1.654583	-2.071597	-1.306286
H	2.070018	-3.680386	-0.749600
H	4.506009	-3.126042	-0.929740
H	3.660513	-3.023473	-2.453597
H	4.400780	-0.617597	-0.702223
H	5.210020	-1.101440	-2.187908
H	3.546066	-0.522804	-2.239467
H	2.478740	2.052414	0.898824
H	2.676538	2.081480	-0.856801
H	-1.738432	-0.121417	2.320670
H	0.219524	2.573882	-1.110973
H	0.045574	2.558160	0.651015
H	1.028310	3.794855	-0.128910
H	-2.899478	1.073699	-2.326405
H	-3.710535	1.302067	1.873479

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	1.720153
Cl2	C18	1.724610
S3	C8	1.838417
S3	P5	2.055692
S4	P5	1.913098
P5	O7	1.601061
P5	O6	1.642345
O6	C11	1.364386
O7	C12	1.435003
C8	H20	1.089553
C8	C9	1.520478
C8	H19	1.088649
C9	H21	1.092663
C9	C10	1.519562
C9	H22	1.094082
C10	H24	1.089552
C10	H25	1.090474
C10	H23	1.089783
C11	C13	1.390747
C11	C14	1.387200
C12	H26	1.091781
C12	H27	1.089712
C12	C15	1.510243
C13	C16	1.385751
C14	H28	1.081037
C14	C17	1.383810
C15	H30	1.089995
C15	H31	1.090639
C15	H29	1.089619
C16	H32	1.080665
C16	C18	1.384630
C17	H33	1.080569
C17	C18	1.385332

Total SCF energy

	Value	Units
Total Energy	-2636.99061213	Eh
Nuclear Repulsion	2174.99398254	Eh
Electronic Energy	-4811.98459467	Eh
One Electron Energy	-7961.37848889	Eh
Two Electron Energy	3149.39389422	Eh
Potential Energy	-5268.04194875	Eh
Kinetic Energy	2631.05133662	Eh
Virial Ratio	2.00225738
Dispersion correction	-0.020628369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.50819	-27.18994	0.31825
y	-0.66206	0.77962	0.11755
z	-5.63541	4.58694	-1.04847
μ [Debye]			2.80105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99061213	Eh
Final Single Point Energy	-2637.0112405
Nuclear Repulsion	2174.99398254	Eh
Dispersion correction	-0.020628369	Eh

Report data

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