Profenofos_CONF349_gas

Title:	Profenofos_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395707
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_CONF349_gas
Br	4.473841	-1.056280	-0.414743
Cl	0.429742	0.951479	2.724661
S	-2.601709	-0.972010	-1.023914
P	-2.318278	1.056212	-0.722703
O	-1.042122	1.234467	0.269301
O	-3.404848	1.583819	0.314969
O	-2.222339	1.725924	-2.028135
C	-3.075937	-1.635698	0.615030
C	-1.937845	-1.851122	1.597903
C	-0.812506	-2.726669	1.071379
C	0.196379	0.727476	0.045660
C	-4.609525	2.210848	-0.159934
C	1.007524	0.528327	1.160497
C	0.691657	0.413025	-1.212887
C	-5.611444	1.216773	-0.703420
C	2.280727	0.000773	1.028515
C	1.963139	-0.119182	-1.353400
C	2.748983	-0.329263	-0.232584
H	-3.546743	-2.587934	0.361545
H	-3.851465	-0.997866	1.037015
H	-1.548922	-0.889775	1.932504
H	-2.377150	-2.315225	2.486196
H	-0.052775	-2.877503	1.837425
H	-1.179027	-3.709748	0.770347
H	-0.321762	-2.278029	0.207691
H	-5.011598	2.728607	0.709708
H	-4.360250	2.960527	-0.912593
H	0.098508	0.600922	-2.097509
H	-6.533794	1.739891	-0.957384
H	-5.251111	0.725613	-1.606592
H	-5.856385	0.450951	0.032511
H	2.888552	-0.146985	1.909917
H	2.330507	-0.358766	-2.341210

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	1.880657
Cl2	C13	1.720319
S3	P4	2.069963
S3	C8	1.830713
P4	O7	1.470330
P4	O6	1.592409
P4	O5	1.626168
O5	C11	1.356812
O6	C12	1.438730
C8	H20	1.089195
C8	C9	1.519112
C8	H19	1.092093
C9	H21	1.089682
C9	H22	1.094278
C9	C10	1.519934
C10	H24	1.091514
C10	H23	1.089389
C10	H25	1.089984
C11	C14	1.388568
C11	C13	1.393010
C12	C15	1.512417
C12	H26	1.089043
C12	H27	1.091170
C13	C16	1.384478
C14	C17	1.385516
C14	H28	1.081521
C15	H29	1.090358
C15	H30	1.089402
C15	H31	1.089988
C16	H32	1.080811
C16	C18	1.385120
C17	C18	1.384887
C17	H33	1.080800

Total SCF energy

	Value	Units
Total Energy	-4428.04444897	Eh
Nuclear Repulsion	2282.78349033	Eh
Electronic Energy	-6710.82793930	Eh
One Electron Energy	-10676.97565421	Eh
Two Electron Energy	3966.14771491	Eh
Potential Energy	-8847.49482437	Eh
Kinetic Energy	4419.45037540	Eh
Virial Ratio	2.00194460
Dispersion correction	-0.019842960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.43523	71.26924	-1.16598
y	1.17200	-1.78462	-0.61262
z	3.93458	-3.22951	0.70507
μ [Debye]			3.79737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04444897	Eh
Final Single Point Energy	-4428.06429193
Nuclear Repulsion	2282.78349033	Eh
Dispersion correction	-0.019842960	Eh

Report data

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