Prothiofos_CONF197_gas

Title:	Prothiofos_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394422
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_CONF197_gas
Cl	-1.768884	-0.668359	2.350866
Cl	-4.903470	0.167890	-1.921618
S	1.559672	-0.968781	-0.970663
S	2.914215	0.424047	1.839853
P	1.684007	0.604006	0.392497
O	0.173074	0.913664	0.904352
O	1.890488	1.850198	-0.601059
C	2.075718	-2.381478	0.064045
C	1.015408	-2.843634	1.045405
C	1.452571	-4.095424	1.792699
C	-0.974851	0.739764	0.193942
C	3.167628	2.081774	-1.211197
C	-1.999273	0.008605	0.789039
C	-1.182464	1.297628	-1.058895
C	3.103013	3.386722	-1.965388
C	-3.210961	-0.167073	0.141716
C	-2.387405	1.120428	-1.716994
C	-3.395408	0.388228	-1.112969
H	3.003044	-2.109439	0.569942
H	2.309898	-3.163342	-0.661727
H	0.814468	-2.044954	1.760967
H	0.080787	-3.029278	0.512441
H	1.639598	-4.926736	1.110963
H	2.366046	-3.919306	2.362015
H	0.683668	-4.414104	2.495743
H	3.936499	2.113605	-0.435978
H	3.402987	1.252404	-1.883654
H	-0.405849	1.889455	-1.521132
H	4.068063	3.582561	-2.432387
H	2.351423	3.357747	-2.753335
H	2.877143	4.218600	-1.300203
H	-3.998861	-0.733750	0.616653
H	-2.539765	1.558410	-2.693060

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	1.717749
Cl2	C18	1.725315
S3	C8	1.825551
S3	P5	2.085024
S4	P5	1.908045
P5	O7	1.607104
P5	O6	1.625055
O6	C11	1.361123
O7	C12	1.434218
C8	H19	1.090812
C8	H20	1.092198
C8	C9	1.516876
C9	C10	1.522018
C9	H21	1.091007
C9	H22	1.091802
C10	H24	1.090676
C10	H23	1.091248
C10	H25	1.089513
C11	C14	1.387053
C11	C13	1.392183
C12	H27	1.093365
C12	H26	1.092310
C12	C15	1.508598
C13	C16	1.384947
C14	C17	1.384333
C14	H28	1.080302
C15	H31	1.088811
C15	H29	1.089845
C15	H30	1.089306
C16	H32	1.080497
C16	C18	1.384418
C17	C18	1.384570
C17	H33	1.080623

Total SCF energy

	Value	Units
Total Energy	-2636.99293752	Eh
Nuclear Repulsion	2134.29172250	Eh
Electronic Energy	-4771.28466002	Eh
One Electron Energy	-7879.99515260	Eh
Two Electron Energy	3108.71049259	Eh
Potential Energy	-5268.03520538	Eh
Kinetic Energy	2631.04226787	Eh
Virial Ratio	2.00226172
Dispersion correction	-0.018116862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.13064	-26.72017	0.41047
y	-6.26237	6.09756	-0.16481
z	-5.52277	4.35706	-1.16571
μ [Debye]			3.16914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99293752	Eh
Final Single Point Energy	-2637.01105438
Nuclear Repulsion	2134.2917225	Eh
Dispersion correction	-0.018116862	Eh

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