Profenofos_CONF790_gas

Title:	Profenofos_CONF790_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395589
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_CONF790_gas
Br	4.810645	-0.311265	-0.047704
Cl	0.009670	1.029470	2.299088
S	-2.151729	-1.048429	0.246059
P	-2.096550	0.543893	-1.085938
O	-0.919341	1.454030	-0.422392
O	-3.355668	1.468814	-0.818364
O	-1.931430	0.177174	-2.497765
C	-3.072902	-2.245533	-0.796721
C	-3.435060	-3.464868	0.037205
C	-4.432569	-3.178489	1.150076
C	0.371740	1.023022	-0.367804
C	-3.806705	1.852875	0.487518
C	0.951722	0.808980	0.876861
C	1.122409	0.828391	-1.515944
C	-5.126174	1.186426	0.795429
C	2.276401	0.417733	0.981207
C	2.445552	0.431415	-1.424887
C	3.013693	0.228628	-0.176812
H	-2.440031	-2.512010	-1.640516
H	-3.973386	-1.767579	-1.184095
H	-3.855154	-4.205645	-0.648093
H	-2.527237	-3.914178	0.447252
H	-5.351416	-2.744902	0.751242
H	-4.702304	-4.093747	1.675952
H	-4.031761	-2.482415	1.887101
H	-3.063735	1.608398	1.250659
H	-3.908559	2.938186	0.468330
H	0.667783	0.991396	-2.483333
H	-5.012968	0.104573	0.865029
H	-5.505700	1.544809	1.752547
H	-5.870801	1.412246	0.032831
H	2.711966	0.258079	1.957413
H	3.022920	0.282854	-2.326244

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	1.880742
Cl2	C13	1.720118
S3	P4	2.076716
S3	C8	1.835486
P4	O5	1.629252
P4	O7	1.467993
P4	O6	1.585072
O5	C11	1.362218
O6	C12	1.433968
C8	C9	1.520976
C8	H20	1.090582
C8	H19	1.087900
C9	H22	1.092777
C9	H21	1.093098
C9	C10	1.521683
C10	H23	1.091488
C10	H25	1.090125
C10	H24	1.089495
C11	C13	1.389742
C11	C14	1.385500
C12	C15	1.509954
C12	H26	1.092775
C12	H27	1.090249
C13	C16	1.385185
C14	C17	1.384409
C14	H28	1.081248
C15	H29	1.089984
C15	H30	1.090208
C15	H31	1.089504
C16	H32	1.080826
C16	C18	1.385774
C17	C18	1.386217
C17	H33	1.080680

Total SCF energy

	Value	Units
Total Energy	-4428.04519519	Eh
Nuclear Repulsion	2240.75490159	Eh
Electronic Energy	-6668.80009678	Eh
One Electron Energy	-10593.01865192	Eh
Two Electron Energy	3924.21855514	Eh
Potential Energy	-8847.51089149	Eh
Kinetic Energy	4419.46569630	Eh
Virial Ratio	2.00194130
Dispersion correction	-0.017001310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.90352	83.03086	-0.87266
y	-10.74773	10.35836	-0.38937
z	0.92832	-0.10167	0.82665
μ [Debye]			3.21163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04519519	Eh
Final Single Point Energy	-4428.0621965
Nuclear Repulsion	2240.75490159	Eh
Dispersion correction	-0.017001310	Eh

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