Profenofos_CONF568_gas

Title:	Profenofos_CONF568_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395655
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_CONF568_gas
Br	4.352469	-1.242692	-0.244344
Cl	0.347540	1.450181	2.404181
S	-2.494713	-0.378670	0.971332
P	-2.264585	0.984370	-0.580925
O	-0.867569	1.733728	-0.231467
O	-3.195065	2.230797	-0.252288
O	-2.379253	0.395765	-1.928722
C	-2.889363	-1.931435	0.076615
C	-1.856765	-3.017467	0.336125
C	-0.476089	-2.708284	-0.217860
C	0.303543	1.037072	-0.255075
C	-4.478451	2.366642	-0.876617
C	0.995866	0.843907	0.935298
C	0.827946	0.547309	-1.440930
C	-5.490359	1.358005	-0.378368
C	2.206597	0.169147	0.941612
C	2.034191	-0.132252	-1.445480
C	2.713368	-0.319883	-0.251919
H	-2.967221	-1.707533	-0.986361
H	-3.873006	-2.240083	0.429783
H	-1.794769	-3.220630	1.407971
H	-2.242220	-3.933264	-0.122211
H	0.195647	-3.555211	-0.081173
H	-0.517371	-2.482817	-1.284310
H	-0.027496	-1.851643	0.283947
H	-4.796014	3.379890	-0.634588
H	-4.368803	2.300199	-1.960888
H	0.287983	0.700939	-2.364969
H	-5.567961	1.373301	0.707882
H	-6.469990	1.598055	-0.792547
H	-5.243295	0.343736	-0.692200
H	2.733547	0.027433	1.874612
H	2.432457	-0.511876	-2.375810

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	1.881033
Cl2	C13	1.716249
S3	P4	2.078542
S3	C8	1.835033
P4	O6	1.589772
P4	O7	1.475182
P4	O5	1.623364
O5	C11	1.362861
O6	C12	1.433639
C8	H20	1.089745
C8	C9	1.520878
C8	H19	1.089088
C9	H21	1.092691
C9	H22	1.094226
C9	C10	1.519460
C10	H25	1.089440
C10	H23	1.089586
C10	H24	1.090805
C11	C14	1.386044
C11	C13	1.390544
C12	H26	1.089080
C12	H27	1.091825
C12	C15	1.513129
C13	C16	1.386077
C14	H28	1.081208
C14	C17	1.384504
C15	H29	1.089126
C15	H30	1.090342
C15	H31	1.090079
C16	H32	1.080855
C16	C18	1.385815
C17	H33	1.080853
C17	C18	1.386028

Total SCF energy

	Value	Units
Total Energy	-4428.04475110	Eh
Nuclear Repulsion	2294.86718624	Eh
Electronic Energy	-6722.91193734	Eh
One Electron Energy	-10701.56947924	Eh
Two Electron Energy	3978.65754190	Eh
Potential Energy	-8847.51369130	Eh
Kinetic Energy	4419.46894020	Eh
Virial Ratio	2.00194046
Dispersion correction	-0.019323723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.11260	68.18496	-0.92764
y	-0.44823	0.04001	-0.40822
z	-6.70467	6.61292	-0.09175
μ [Debye]			2.58662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0447511	Eh
Final Single Point Energy	-4428.06407482
Nuclear Repulsion	2294.86718624	Eh
Dispersion correction	-0.019323723	Eh

Report data

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