Profenofos_CONF131_water

Title:	Profenofos_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395348
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_CONF131_water
Br	4.609909	0.888200	1.255547
Cl	0.244171	2.036175	-1.901487
S	-2.724831	-1.666015	0.922895
P	-2.197596	-0.217675	-0.453234
O	-0.737529	-0.588000	-1.054746
O	-1.827684	1.017765	0.466660
O	-3.158291	-0.054777	-1.565705
C	-3.720153	-2.796654	-0.117193
C	-2.905720	-3.605411	-1.107611
C	-3.797892	-4.564476	-1.881129
C	0.456177	-0.243478	-0.483196
C	-2.836214	1.820656	1.129500
C	1.049244	0.968544	-0.818031
C	1.102296	-1.113077	0.376692
C	-3.356209	2.908867	0.225752
C	2.289185	1.312057	-0.305886
C	2.342920	-0.783040	0.899429
C	2.922783	0.428127	0.554718
H	-4.501995	-2.216534	-0.605584
H	-4.206786	-3.450586	0.608737
H	-2.396239	-2.938725	-1.806542
H	-2.129255	-4.158990	-0.576311
H	-4.299218	-5.267813	-1.214535
H	-4.566962	-4.028232	-2.438923
H	-3.215397	-5.144799	-2.596613
H	-3.643745	1.179612	1.489903
H	-2.331983	2.236710	1.999143
H	0.643253	-2.059849	0.629347
H	-3.922039	2.508213	-0.614208
H	-4.022338	3.553287	0.799480
H	-2.544042	3.525155	-0.159324
H	2.739144	2.255974	-0.581537
H	2.837159	-1.475574	1.566574

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	1.883938
Cl2	C13	1.721004
S3	C8	1.830517
S3	P4	2.066252
P4	O5	1.621960
P4	O6	1.584093
P4	O7	1.478872
O5	C11	1.367589
O6	C12	1.449525
C8	C9	1.516020
C8	H20	1.091519
C8	H19	1.089193
C9	H21	1.092037
C9	C10	1.521219
C9	H22	1.091617
C10	H25	1.089951
C10	H24	1.090945
C10	H23	1.091035
C11	C14	1.383141
C11	C13	1.390266
C12	C15	1.507103
C12	H26	1.092215
C12	H27	1.087947
C13	C16	1.384828
C14	C17	1.386119
C14	H28	1.082096
C15	H30	1.090032
C15	H29	1.089137
C15	H31	1.089821
C16	C18	1.386873
C16	H32	1.081400
C17	C18	1.386359
C17	H33	1.081184

Solvation input


CPCM Dielectric	-0.02667779Eh
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	-4428.05465003	Eh
Nuclear Repulsion	2235.25363602	Eh
Electronic Energy	-6663.30828606	Eh
One Electron Energy	-10583.04840714	Eh
Two Electron Energy	3919.74012108	Eh
Potential Energy	-8847.48255497	Eh
Kinetic Energy	4419.42790494	Eh
Virial Ratio	2.00195200
Dispersion correction	-0.016737564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.64924	74.33613	-0.31310
y	-25.29317	24.46277	-0.83040
z	-11.98906	13.78035	1.79128
μ [Debye]			5.08124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05465003	Eh
Final Single Point Energy	-4428.0713876
CPCM Dielectric	-0.02667779	Eh
Nuclear Repulsion	2235.25363602	Eh
Dispersion correction	-0.016737564	Eh

Report data

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