Profenofos_CONF891_gas

Title:	Profenofos_CONF891_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395556
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_CONF891_gas
Br	4.650273	1.211617	-0.383280
Cl	-0.137117	1.863312	2.258419
S	-3.725130	-1.304827	0.728259
P	-2.140083	-0.415951	-0.232884
O	-0.948426	-0.588395	0.873239
O	-2.535047	1.120887	-0.120912
O	-1.766308	-0.911396	-1.570530
C	-3.253002	-3.067008	0.547162
C	-3.613751	-3.665700	-0.801107
C	-3.245447	-5.142988	-0.860159
C	0.315383	-0.178290	0.559068
C	-2.593280	1.972401	-1.278031
C	0.832912	0.961623	1.164539
C	1.100774	-0.894663	-0.330284
C	-1.235902	2.546581	-1.609180
C	2.127999	1.376848	0.893401
C	2.393069	-0.488182	-0.611987
C	2.897347	0.648077	0.001330
H	-3.789877	-3.568589	1.354184
H	-2.190370	-3.175218	0.769030
H	-4.684079	-3.538831	-0.975744
H	-3.100079	-3.118734	-1.591466
H	-2.175629	-5.293820	-0.707861
H	-3.772417	-5.720384	-0.098710
H	-3.500247	-5.569004	-1.830049
H	-3.001956	1.426055	-2.129935
H	-3.298374	2.759337	-1.013797
H	0.695056	-1.776833	-0.804524
H	-0.538766	1.767133	-1.916558
H	-1.329085	3.253355	-2.434417
H	-0.813807	3.077225	-0.756127
H	2.515288	2.263461	1.375363
H	2.994437	-1.055434	-1.307930

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	1.881024
Cl2	C13	1.717723
S3	P4	2.055789
S3	C8	1.833298
P4	O7	1.474609
P4	O6	1.590725
P4	O5	1.635020
O5	C11	1.365321
O6	C12	1.437843
C8	H20	1.090927
C8	H19	1.091377
C8	C9	1.518684
C9	H22	1.089816
C9	H21	1.091877
C9	C10	1.523652
C10	H23	1.091080
C10	H25	1.089541
C10	H24	1.091278
C11	C13	1.390623
C11	C14	1.385993
C12	H26	1.091444
C12	H27	1.089149
C12	C15	1.510569
C13	C16	1.386787
C14	C17	1.383694
C14	H28	1.080618
C15	H31	1.089700
C15	H29	1.089963
C15	H30	1.090518
C16	H32	1.080908
C16	C18	1.385205
C17	C18	1.386196
C17	H33	1.080627

Total SCF energy

	Value	Units
Total Energy	-4428.04500725	Eh
Nuclear Repulsion	2240.61742996	Eh
Electronic Energy	-6668.66243721	Eh
One Electron Energy	-10593.02953143	Eh
Two Electron Energy	3924.36709422	Eh
Potential Energy	-8847.51516533	Eh
Kinetic Energy	4419.47015809	Eh
Virial Ratio	2.00194024
Dispersion correction	-0.017662746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.56824	65.19684	-0.37140
y	-30.57318	30.29493	-0.27824
z	-10.70520	10.48940	-0.21579
μ [Debye]			1.30084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04500725	Eh
Final Single Point Energy	-4428.06266999
Nuclear Repulsion	2240.61742996	Eh
Dispersion correction	-0.017662746	Eh

Report data

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