Profenofos_CONF244_gas

Title:	Profenofos_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395722
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_CONF244_gas
Br	4.353902	-1.272114	-0.186621
Cl	0.632741	2.597284	-1.391106
S	-2.703669	-0.910479	0.858292
P	-2.274865	1.004050	0.152175
O	-0.892609	1.456658	0.881962
O	-3.209450	1.970625	0.999258
O	-2.306986	1.093277	-1.316006
C	-2.562061	-1.876907	-0.693547
C	-1.146042	-2.295246	-1.047127
C	-0.529334	-3.262335	-0.050421
C	0.286947	0.829781	0.617531
C	-4.457537	2.442200	0.470623
C	1.102841	1.261719	-0.424315
C	0.707392	-0.212528	1.427588
C	-5.559295	1.411470	0.573883
C	2.317102	0.635768	-0.665051
C	1.919216	-0.840985	1.199441
C	2.711923	-0.417147	0.144837
H	-3.017401	-1.295373	-1.492155
H	-3.192395	-2.750660	-0.515907
H	-1.185640	-2.764353	-2.034618
H	-0.519268	-1.408754	-1.164699
H	-0.497122	-2.835942	0.952193
H	-1.098651	-4.191959	0.002991
H	0.492614	-3.514029	-0.332087
H	-4.696680	3.321713	1.067063
H	-4.322151	2.766375	-0.563029
H	0.075573	-0.528761	2.245951
H	-6.504535	1.865705	0.275419
H	-5.381925	0.556560	-0.077514
H	-5.667579	1.045339	1.594030
H	2.939005	0.979586	-1.479553
H	2.233124	-1.653175	1.839540

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	1.880672
Cl2	C13	1.714472
S3	P4	2.085161
S3	C8	1.833641
P4	O7	1.471241
P4	O6	1.589109
P4	O5	1.627291
O5	C11	1.361709
O6	C12	1.435116
C8	H20	1.091935
C8	H19	1.087792
C8	C9	1.518267
C9	H21	1.093969
C9	H22	1.092033
C9	C10	1.519544
C10	H24	1.091410
C10	H23	1.089992
C10	H25	1.089524
C11	C13	1.392012
C11	C14	1.385415
C12	H26	1.089253
C12	C15	1.512262
C12	H27	1.091721
C13	C16	1.387155
C14	C17	1.384026
C14	H28	1.081164
C15	H31	1.089255
C15	H29	1.090362
C15	H30	1.089334
C16	C18	1.385797
C16	H32	1.080920
C17	C18	1.385717
C17	H33	1.080702

Total SCF energy

	Value	Units
Total Energy	-4428.04317791	Eh
Nuclear Repulsion	2292.17061950	Eh
Electronic Energy	-6720.21379741	Eh
One Electron Energy	-10696.15710348	Eh
Two Electron Energy	3975.94330607	Eh
Potential Energy	-8847.51446921	Eh
Kinetic Energy	4419.47129130	Eh
Virial Ratio	2.00193957
Dispersion correction	-0.019325679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.84644	67.00575	-0.84068
y	-2.42318	1.78868	-0.63451
z	3.77280	-3.36291	0.40989
μ [Debye]			2.87274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04317791	Eh
Final Single Point Energy	-4428.06250359
Nuclear Repulsion	2292.1706195	Eh
Dispersion correction	-0.019325679	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License