Profenofos_CONF365_gas

Title:	Profenofos_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395699
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF365_gas
Br	4.236480	-0.936031	-0.430297
Cl	-0.101267	0.310681	2.714721
S	-2.789657	-1.057308	0.560066
P	-2.527085	0.739626	-0.432087
O	-1.234183	1.455105	0.277644
O	-3.683447	1.635902	0.181260
O	-2.421939	0.652802	-1.900858
C	-2.391159	-2.238819	-0.784649
C	-0.907999	-2.517426	-0.951844
C	-0.245352	-3.112780	0.279695
C	0.007414	0.926160	0.094706
C	-4.188344	2.778614	-0.531727
C	0.663066	0.350449	1.178123
C	0.637493	0.963375	-1.140963
C	-3.182893	3.902514	-0.649050
C	1.929104	-0.194263	1.028815
C	1.900030	0.418436	-1.302822
C	2.533535	-0.166160	-0.217037
H	-2.838039	-1.873549	-1.707126
H	-2.926030	-3.144844	-0.493260
H	-0.805411	-3.208317	-1.794076
H	-0.395819	-1.602755	-1.254248
H	-0.329028	-2.448919	1.140202
H	-0.698440	-4.067838	0.551713
H	0.815417	-3.287712	0.102103
H	-4.534911	2.465687	-1.518522
H	-5.056036	3.096919	0.043442
H	0.130286	1.412313	-1.983258
H	-3.671643	4.773016	-1.087711
H	-2.789175	4.191227	0.324305
H	-2.347841	3.637660	-1.296688
H	2.420052	-0.642382	1.881122
H	2.375383	0.445713	-2.273149

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.881011
Cl2	C13	1.716660
S3	P4	2.069368
S3	C8	1.833856
P4	O6	1.586404
P4	O5	1.639275
P4	O7	1.475087
O5	C11	1.361915
O6	C12	1.438423
C8	H20	1.091731
C8	C9	1.518334
C8	H19	1.088158
C9	H21	1.094171
C9	H22	1.091054
C9	C10	1.519946
C10	H24	1.091521
C10	H25	1.089666
C10	H23	1.090039
C11	C14	1.387538
C11	C13	1.391084
C12	C15	1.512563
C12	H27	1.088589
C12	H26	1.091694
C13	C16	1.386310
C14	C17	1.384614
C14	H28	1.080863
C15	H30	1.088939
C15	H29	1.090447
C15	H31	1.089447
C16	C18	1.385018
C16	H32	1.080864
C17	C18	1.386366
C17	H33	1.080851

Total SCF energy

	Value	Units
Total Energy	-4428.04480103	Eh
Nuclear Repulsion	2318.86748481	Eh
Electronic Energy	-6746.91228584	Eh
One Electron Energy	-10749.52184009	Eh
Two Electron Energy	4002.60955424	Eh
Potential Energy	-8847.51626752	Eh
Kinetic Energy	4419.47146648	Eh
Virial Ratio	2.00193990
Dispersion correction	-0.020293596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.27529	55.95684	-0.31845
y	7.47337	-7.30728	0.16609
z	-8.07184	7.77199	-0.29985
μ [Debye]			1.18925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04480103	Eh
Final Single Point Energy	-4428.06509463
Nuclear Repulsion	2318.86748481	Eh
Dispersion correction	-0.020293596	Eh

Report data

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