Prothiofos_CONF601_gas

Title:	Prothiofos_CONF601_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394310
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_CONF601_gas
Cl	-0.616507	1.786730	-2.344027
Cl	-5.090125	1.931710	0.612341
S	2.760033	-1.217073	-1.155480
S	1.230175	-1.104730	1.909197
P	1.351153	-0.412946	0.119874
O	-0.004316	-0.614549	-0.779128
O	1.660985	1.142698	-0.038963
C	2.652418	-2.987211	-0.688326
C	3.698970	-3.383167	0.336543
C	3.591379	-4.859030	0.694438
C	-1.179424	-0.019789	-0.423250
C	1.772334	2.053426	1.066143
C	-1.596602	1.121575	-1.101087
C	-1.980049	-0.554046	0.574587
C	0.428600	2.622330	1.454952
C	-2.804918	1.721917	-0.786330
C	-3.187260	0.041086	0.899449
C	-3.588342	1.179023	0.218139
H	2.782240	-3.533108	-1.624211
H	1.645168	-3.203742	-0.330229
H	4.693587	-3.161801	-0.057074
H	3.569193	-2.771555	1.230457
H	3.725358	-5.497593	-0.180442
H	4.350242	-5.139448	1.424481
H	2.617449	-5.090380	1.128583
H	2.241860	1.551507	1.914464
H	2.445551	2.835948	0.718540
H	-1.651878	-1.443059	1.094493
H	-0.236076	1.849106	1.840594
H	0.563918	3.365434	2.241659
H	-0.056214	3.110695	0.610454
H	-3.125208	2.605229	-1.319920
H	-3.808794	-0.379172	1.677113

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	1.716950
Cl2	C18	1.725481
S3	C8	1.833904
S3	P5	2.063514
S4	P5	1.922206
P5	O7	1.594131
P5	O6	1.638946
O6	C11	1.364283
O7	C12	1.436344
C8	C9	1.517369
C8	H20	1.090721
C8	H19	1.091209
C9	C10	1.522444
C9	H21	1.092337
C9	H22	1.090868
C10	H24	1.089711
C10	H25	1.091121
C10	H23	1.091388
C11	C14	1.386402
C11	C13	1.391478
C12	H27	1.089215
C12	H26	1.091799
C12	C15	1.510114
C13	C16	1.385464
C14	C17	1.384585
C14	H28	1.080899
C15	H30	1.090606
C15	H29	1.090133
C15	H31	1.089368
C16	H32	1.080530
C16	C18	1.384718
C17	H33	1.080594
C17	C18	1.385623

Total SCF energy

	Value	Units
Total Energy	-2636.99062510	Eh
Nuclear Repulsion	2137.09364042	Eh
Electronic Energy	-4774.08426552	Eh
One Electron Energy	-7885.82796673	Eh
Two Electron Energy	3111.74370120	Eh
Potential Energy	-5268.04754991	Eh
Kinetic Energy	2631.05692481	Eh
Virial Ratio	2.00225525
Dispersion correction	-0.018795994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27395	-24.95248	0.32147
y	-18.56488	18.41504	-0.14984
z	12.18964	-11.99140	0.19823
μ [Debye]			1.03277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9906251	Eh
Final Single Point Energy	-2637.00942109
Nuclear Repulsion	2137.09364042	Eh
Dispersion correction	-0.018795994	Eh

Report data

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