Profenofos_CONF534_gas

Title:	Profenofos_CONF534_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395663
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_CONF534_gas
Br	4.488881	-0.718305	-0.191329
Cl	0.248001	2.760610	-0.610825
S	-3.014009	-1.448664	1.012028
P	-2.394014	0.361651	0.219433
O	-1.147915	0.859689	1.161966
O	-3.520589	1.332758	0.769008
O	-2.067378	0.324535	-1.215266
C	-2.752371	-2.540880	-0.434089
C	-1.312251	-2.979233	-0.626163
C	-1.182125	-3.966268	-1.778212
C	0.124255	0.495046	0.846217
C	-3.439583	2.764601	0.635656
C	0.898756	1.298924	0.016887
C	0.668837	-0.663813	1.374817
C	-3.740281	3.229415	-0.771201
C	2.202183	0.943932	-0.289227
C	1.970050	-1.031372	1.075860
C	2.725826	-0.225897	0.238432
H	-3.140157	-2.042877	-1.321274
H	-3.396892	-3.398145	-0.229220
H	-0.690973	-2.104096	-0.821455
H	-0.942997	-3.431494	0.297253
H	-1.773454	-4.866974	-1.605475
H	-1.515466	-3.523696	-2.717553
H	-0.145412	-4.274197	-1.910848
H	-4.179885	3.147414	1.336827
H	-2.459656	3.115575	0.964909
H	0.061216	-1.279733	2.024534
H	-4.706566	2.858953	-1.111364
H	-3.773914	4.319246	-0.788529
H	-2.978920	2.904059	-1.477739
H	2.790615	1.578114	-0.937044
H	2.381920	-1.939339	1.493193

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	1.880299
Cl2	C13	1.718729
S3	C8	1.831023
S3	P4	2.071193
P4	O6	1.585640
P4	O7	1.471880
P4	O5	1.639870
O5	C11	1.360543
O6	C12	1.440319
C8	C9	1.517561
C8	H20	1.091917
C8	H19	1.088799
C9	H22	1.092513
C9	H21	1.090867
C9	C10	1.522625
C10	H25	1.089581
C10	H23	1.091228
C10	H24	1.090572
C11	C14	1.385259
C11	C13	1.390633
C12	C15	1.511859
C12	H27	1.091718
C12	H26	1.089144
C13	C16	1.385152
C14	C17	1.384785
C14	H28	1.081986
C15	H30	1.090488
C15	H31	1.088450
C15	H29	1.089339
C16	H32	1.080789
C16	C18	1.386047
C17	H33	1.080837
C17	C18	1.386100

Total SCF energy

	Value	Units
Total Energy	-4428.04547375	Eh
Nuclear Repulsion	2272.42304659	Eh
Electronic Energy	-6700.46852035	Eh
One Electron Energy	-10656.63186492	Eh
Two Electron Energy	3956.16334457	Eh
Potential Energy	-8847.51276088	Eh
Kinetic Energy	4419.46728712	Eh
Virial Ratio	2.00194100
Dispersion correction	-0.018327698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.96792	62.64623	-0.32170
y	-5.69444	5.46842	-0.22602
z	-4.07279	4.45939	0.38660
μ [Debye]			1.40153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04547375	Eh
Final Single Point Energy	-4428.06380145
Nuclear Repulsion	2272.42304659	Eh
Dispersion correction	-0.018327698	Eh

Report data

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