Profenofos_CONF584_gas

Title:	Profenofos_CONF584_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395648
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_CONF584_gas
Br	4.267341	-0.779447	-0.565078
Cl	-0.025308	2.643666	-0.941330
S	-3.095845	-1.516718	1.155450
P	-2.628806	0.209226	0.112492
O	-1.336074	0.794822	0.925535
O	-3.742980	1.232564	0.592495
O	-2.416458	0.039215	-1.333415
C	-3.557949	-2.618962	-0.234000
C	-2.370730	-3.302874	-0.886047
C	-2.820851	-4.254058	-1.986885
C	-0.078321	0.412306	0.568531
C	-3.842263	2.543368	0.000331
C	0.663284	1.205205	-0.299582
C	0.486911	-0.737757	1.094133
C	-3.344988	3.601237	0.955642
C	1.960827	0.857127	-0.636712
C	1.781370	-1.099888	0.761913
C	2.509205	-0.298779	-0.103869
H	-4.138731	-2.051252	-0.959876
H	-4.231976	-3.347699	0.220187
H	-1.703317	-2.546014	-1.298703
H	-1.804895	-3.848345	-0.127562
H	-1.965790	-4.747006	-2.448536
H	-3.481185	-5.033297	-1.602404
H	-3.356591	-3.723015	-2.774726
H	-3.298105	2.578527	-0.945956
H	-4.899133	2.685333	-0.225701
H	-0.094817	-1.350409	1.769620
H	-2.279490	3.495134	1.151376
H	-3.509857	4.587152	0.519772
H	-3.879441	3.560449	1.903936
H	2.524878	1.485338	-1.311441
H	2.211199	-1.999448	1.179153

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	1.880106
Cl2	C13	1.719061
S3	P4	2.069968
S3	C8	1.832772
P4	O6	1.587138
P4	O7	1.471272
P4	O5	1.635579
O5	C11	1.362246
O6	C12	1.441778
C8	C9	1.517363
C8	H19	1.089265
C8	H20	1.091630
C9	H21	1.090212
C9	H22	1.092249
C9	C10	1.522893
C10	H25	1.090742
C10	H24	1.091366
C10	H23	1.089609
C11	C13	1.390067
C11	C14	1.385059
C12	H26	1.092155
C12	H27	1.090054
C12	C15	1.509632
C13	C16	1.385075
C14	C17	1.384606
C14	H28	1.081680
C15	H30	1.090501
C15	H31	1.089296
C15	H29	1.088511
C16	C18	1.385914
C16	H32	1.080769
C17	C18	1.386037
C17	H33	1.080764

Total SCF energy

	Value	Units
Total Energy	-4428.04559533	Eh
Nuclear Repulsion	2246.82536745	Eh
Electronic Energy	-6674.87096279	Eh
One Electron Energy	-10605.48330195	Eh
Two Electron Energy	3930.61233917	Eh
Potential Energy	-8847.51839003	Eh
Kinetic Energy	4419.47279470	Eh
Virial Ratio	2.00193978
Dispersion correction	-0.017332779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.39713	67.85338	-0.54375
y	-5.82208	5.60090	-0.22118
z	2.07254	-1.71871	0.35383
μ [Debye]			1.74216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04559533	Eh
Final Single Point Energy	-4428.06292811
Nuclear Repulsion	2246.82536745	Eh
Dispersion correction	-0.017332779	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License