Profenofos_CONF823_water

Title:	Profenofos_CONF823_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395121
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_CONF823_water
Br	4.570218	-0.407371	-0.423683
Cl	0.194237	1.034958	2.597334
S	-2.312339	-1.088658	1.192674
P	-2.445468	0.343189	-0.281844
O	-1.173747	1.302111	0.053733
O	-3.624463	1.307204	0.158486
O	-2.505252	-0.162533	-1.673823
C	-3.245619	-2.462347	0.404086
C	-2.384127	-3.356888	-0.465485
C	-3.203412	-4.510893	-1.025747
C	0.120161	0.877720	-0.087240
C	-4.352186	2.109925	-0.808536
C	0.896618	0.732913	1.056284
C	0.677503	0.641849	-1.332518
C	-3.513742	3.213635	-1.402021
C	2.227122	0.358087	0.964738
C	2.004879	0.258721	-1.439537
C	2.766384	0.116906	-0.289485
H	-4.095857	-2.054427	-0.142499
H	-3.652186	-3.018071	1.250180
H	-1.951900	-2.777685	-1.282032
H	-1.550086	-3.743076	0.123929
H	-2.589172	-5.156883	-1.653237
H	-3.621460	-5.126130	-0.227362
H	-4.033295	-4.149954	-1.635507
H	-4.756897	1.456178	-1.582304
H	-5.187988	2.516502	-0.242466
H	0.084784	0.772813	-2.227532
H	-3.085159	3.853523	-0.630630
H	-2.709626	2.832061	-2.032745
H	-4.153863	3.833328	-2.030695
H	2.817189	0.258370	1.865547
H	2.423600	0.079942	-2.420253

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	1.883266
Cl2	C13	1.720292
S3	P4	2.059639
S3	C8	1.838452
P4	O5	1.627703
P4	O6	1.585322
P4	O7	1.482206
O5	C11	1.369007
O6	C12	1.452265
C8	H20	1.090872
C8	H19	1.089981
C8	C9	1.516089
C9	H21	1.090434
C9	H22	1.091867
C9	C10	1.522120
C10	H24	1.091192
C10	H23	1.090109
C10	H25	1.091233
C11	C14	1.384551
C11	C13	1.389785
C12	C15	1.507776
C12	H27	1.088258
C12	H26	1.090822
C13	C16	1.385322
C14	C17	1.385701
C14	H28	1.081442
C15	H29	1.090039
C15	H31	1.090415
C15	H30	1.090878
C16	C18	1.386379
C16	H32	1.081471
C17	C18	1.386586
C17	H33	1.081246

Solvation input


CPCM Dielectric	-0.02390803Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05512684	Eh
Nuclear Repulsion	2236.10765590	Eh
Electronic Energy	-6664.16278274	Eh
One Electron Energy	-10585.06117309	Eh
Two Electron Energy	3920.89839035	Eh
Potential Energy	-8847.47238445	Eh
Kinetic Energy	4419.41725761	Eh
Virial Ratio	2.00195453
Dispersion correction	-0.016325913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.19682	73.21057	-0.98625
y	-7.51644	7.45178	-0.06466
z	-11.41650	11.10583	-0.31067
μ [Debye]			2.63341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05512684	Eh
Final Single Point Energy	-4428.07145275
CPCM Dielectric	-0.02390803	Eh
Nuclear Repulsion	2236.1076559	Eh
Dispersion correction	-0.016325913	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License