Profenofos_CONF358_gas

Title:	Profenofos_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395702
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_CONF358_gas
Br	3.914213	-1.784258	0.180161
Cl	-0.115460	1.556918	1.886072
S	-2.846469	-0.709879	0.796407
P	-2.650730	0.356739	-0.982133
O	-1.237942	1.156645	-0.778093
O	-3.651846	1.579870	-0.919147
O	-2.749723	-0.453641	-2.203692
C	-3.142953	-2.399589	0.147494
C	-1.888563	-3.120005	-0.313406
C	-0.819837	-3.259568	0.757384
C	-0.082285	0.466846	-0.577165
C	-3.764058	2.455486	0.214318
C	0.567925	0.580564	0.646782
C	0.470382	-0.325979	-1.571211
C	-5.125229	2.306120	0.849710
C	1.761538	-0.084068	0.877703
C	1.660241	-0.999208	-1.350933
C	2.298550	-0.873211	-0.127159
H	-3.884839	-2.343017	-0.646412
H	-3.601328	-2.915606	0.993503
H	-2.202779	-4.111605	-0.653533
H	-1.485729	-2.614946	-1.191871
H	-0.447625	-2.287083	1.079841
H	-1.201168	-3.779499	1.638215
H	0.031885	-3.826378	0.382710
H	-2.974214	2.262585	0.945106
H	-3.610236	3.467214	-0.161847
H	-0.034143	-0.410702	-2.524102
H	-5.921053	2.515828	0.136161
H	-5.265985	1.300372	1.243669
H	-5.220572	3.009466	1.677265
H	2.252394	0.015294	1.835625
H	2.081073	-1.613222	-2.134540

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	1.880111
Cl2	C13	1.719338
S3	C8	1.834151
S3	P4	2.083073
P4	O7	1.469259
P4	O6	1.581850
P4	O5	1.636292
O5	C11	1.360786
O6	C12	1.436676
C8	C9	1.518197
C8	H20	1.091839
C8	H19	1.088063
C9	H22	1.090441
C9	H21	1.094390
C9	C10	1.519291
C10	H25	1.089534
C10	H23	1.090068
C10	H24	1.091607
C11	C13	1.390594
C11	C14	1.386413
C12	C15	1.509576
C12	H26	1.093213
C12	H27	1.090300
C13	C16	1.385558
C14	H28	1.081538
C14	C17	1.384747
C15	H30	1.089286
C15	H31	1.090245
C15	H29	1.089250
C16	H32	1.080938
C16	C18	1.385957
C17	C18	1.385979
C17	H33	1.080811

Total SCF energy

	Value	Units
Total Energy	-4428.04564147	Eh
Nuclear Repulsion	2314.98882267	Eh
Electronic Energy	-6743.03446414	Eh
One Electron Energy	-10741.41895788	Eh
Two Electron Energy	3998.38449374	Eh
Potential Energy	-8847.51024889	Eh
Kinetic Energy	4419.46460742	Eh
Virial Ratio	2.00194165
Dispersion correction	-0.020011313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.59467	62.30708	-0.28759
y	4.52376	-4.56956	-0.04580
z	-1.02693	1.81997	0.79304
μ [Debye]			2.14735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04564147	Eh
Final Single Point Energy	-4428.06565279
Nuclear Repulsion	2314.98882267	Eh
Dispersion correction	-0.020011313	Eh

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