Prothiofos_CONF542_gas

Title:	Prothiofos_CONF542_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394326
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_CONF542_gas
Cl	-1.655245	-0.903839	2.118722
Cl	-5.056869	0.334425	-1.844062
S	1.106412	-1.279130	-0.343875
S	2.712451	0.680729	1.965229
P	1.463089	0.580706	0.526191
O	0.014480	1.185461	0.950497
O	1.747390	1.468851	-0.781280
C	1.598689	-2.415992	1.006460
C	3.058559	-2.826288	0.938572
C	3.425179	-3.597175	-0.318759
C	-1.135447	0.965639	0.253459
C	3.009664	1.371207	-1.454035
C	-2.039648	0.018360	0.721921
C	-1.446849	1.706155	-0.875023
C	3.082401	2.465141	-2.491353
C	-3.249724	-0.178833	0.079304
C	-2.652589	1.515024	-1.527983
C	-3.546730	0.573542	-1.045001
H	0.936301	-3.275810	0.892246
H	1.360061	-1.943358	1.958087
H	3.682416	-1.937262	1.041567
H	3.261231	-3.442223	1.819764
H	3.268947	-2.996900	-1.215700
H	4.473872	-3.892125	-0.301270
H	2.829199	-4.505681	-0.418990
H	3.817994	1.469829	-0.724619
H	3.095057	0.384477	-1.918178
H	-0.746086	2.447305	-1.232844
H	2.281205	2.375045	-3.224767
H	3.024643	3.451549	-2.032060
H	4.031052	2.397914	-3.023602
H	-3.947980	-0.913471	0.453649
H	-2.894731	2.098907	-2.404334

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	1.717344
Cl2	C18	1.725165
S3	C8	1.832538
S3	P5	2.084040
S4	P5	1.908334
P5	O6	1.626110
P5	O7	1.605960
O6	C11	1.362540
O7	C12	1.433691
C8	C9	1.517950
C8	H19	1.091371
C8	H20	1.089000
C9	H22	1.094053
C9	H21	1.090950
C9	C10	1.519723
C10	H24	1.089522
C10	H23	1.090524
C10	H25	1.091156
C11	C14	1.385210
C11	C13	1.390818
C12	H26	1.093239
C12	C15	1.509308
C12	H27	1.093781
C13	C16	1.384242
C14	C17	1.384448
C14	H28	1.080929
C15	H30	1.089627
C15	H31	1.089838
C15	H29	1.089921
C16	C18	1.385042
C16	H32	1.080458
C17	C18	1.385333
C17	H33	1.080529

Total SCF energy

	Value	Units
Total Energy	-2636.99254472	Eh
Nuclear Repulsion	2139.95264225	Eh
Electronic Energy	-4776.94518697	Eh
One Electron Energy	-7891.39860005	Eh
Two Electron Energy	3114.45341308	Eh
Potential Energy	-5268.04427016	Eh
Kinetic Energy	2631.05172544	Eh
Virial Ratio	2.00225796
Dispersion correction	-0.017784140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69644	-34.28598	0.41046
y	-7.70699	7.35658	-0.35041
z	-10.99119	9.89365	-1.09754
μ [Debye]			3.10874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99254472	Eh
Final Single Point Energy	-2637.01032886
Nuclear Repulsion	2139.95264225	Eh
Dispersion correction	-0.017784140	Eh

Report data

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