Profenofos_CONF145_gas

Title:	Profenofos_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395744
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_CONF145_gas
Br	4.214345	-1.053696	0.276267
Cl	-0.186480	1.646765	2.168570
S	-2.780195	-0.505408	0.643760
P	-2.389756	0.655271	-1.034987
O	-1.107326	1.592980	-0.622352
O	-3.517329	1.761228	-1.113443
O	-2.204006	-0.133674	-2.261101
C	-2.397176	-2.180029	0.013776
C	-0.922213	-2.532682	0.072344
C	-0.675965	-3.968546	-0.370684
C	0.106458	1.004246	-0.435748
C	-3.643499	2.955614	-0.331921
C	0.652831	0.948479	0.841666
C	0.812237	0.466594	-1.502196
C	-3.931079	2.691095	1.128761
C	1.881419	0.343842	1.057761
C	2.040068	-0.138938	-1.298860
C	2.560793	-0.207889	-0.016015
H	-2.794363	-2.270788	-0.995827
H	-2.981223	-2.839183	0.659311
H	-0.360713	-1.853807	-0.570628
H	-0.549910	-2.380965	1.087660
H	0.385946	-4.209448	-0.330889
H	-1.199395	-4.683212	0.266394
H	-1.011835	-4.129709	-1.395813
H	-2.747969	3.567758	-0.448726
H	-4.473531	3.490885	-0.791117
H	0.389999	0.516604	-2.495969
H	-3.080192	2.244527	1.642669
H	-4.147712	3.637747	1.624744
H	-4.795304	2.040246	1.255078
H	2.287342	0.303700	2.058659
H	2.574876	-0.560367	-2.138176

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	1.880174
Cl2	C13	1.718348
S3	C8	1.829737
S3	P4	2.077934
P4	O6	1.581366
P4	O7	1.469793
P4	O5	1.641400
O5	C11	1.361874
O6	C12	1.432918
C8	H20	1.091930
C8	H19	1.088712
C8	C9	1.517666
C9	H22	1.092014
C9	H21	1.090673
C9	C10	1.522701
C10	H25	1.090721
C10	H23	1.089620
C10	H24	1.091144
C11	C13	1.390475
C11	C14	1.387265
C12	C15	1.512040
C12	H26	1.091026
C12	H27	1.089187
C13	C16	1.386258
C14	C17	1.384046
C14	H28	1.080912
C15	H30	1.090449
C15	H29	1.089740
C15	H31	1.089241
C16	H32	1.080825
C16	C18	1.385262
C17	C18	1.386218
C17	H33	1.080774

Total SCF energy

	Value	Units
Total Energy	-4428.04387509	Eh
Nuclear Repulsion	2312.41254941	Eh
Electronic Energy	-6740.45642450	Eh
One Electron Energy	-10736.35015736	Eh
Two Electron Energy	3995.89373286	Eh
Potential Energy	-8847.50557287	Eh
Kinetic Energy	4419.46169778	Eh
Virial Ratio	2.00194191
Dispersion correction	-0.019583382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.82838	57.66643	-0.16195
y	0.26013	-0.02491	0.23522
z	-5.25475	5.91268	0.65793
μ [Debye]			1.82306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04387509	Eh
Final Single Point Energy	-4428.06345848
Nuclear Repulsion	2312.41254941	Eh
Dispersion correction	-0.019583382	Eh

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