Profenofos_CONF796_water

Title:	Profenofos_CONF796_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395132
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_CONF796_water
Br	4.192990	1.701845	1.060198
Cl	-0.045445	-1.798107	1.369565
S	-3.453853	-1.471037	-1.860503
P	-2.087296	-0.016970	-1.385138
O	-0.692049	-0.859091	-1.340011
O	-2.261596	0.423674	0.129872
O	-2.129882	1.076518	-2.383155
C	-3.152689	-2.820171	-0.652523
C	-3.759729	-2.589842	0.718136
C	-3.555185	-3.811420	1.602317
C	0.420736	-0.265311	-0.799747
C	-2.467841	1.793976	0.558732
C	0.835922	-0.620873	0.477491
C	1.137603	0.673831	-1.521659
C	-1.165476	2.427174	0.976019
C	1.961714	-0.038909	1.038544
C	2.265153	1.263929	-0.974820
C	2.664034	0.904290	0.303665
H	-2.082225	-3.015366	-0.602573
H	-3.610481	-3.685903	-1.134629
H	-3.308717	-1.717717	1.190927
H	-4.825633	-2.378936	0.614488
H	-4.024217	-4.697870	1.172602
H	-2.495089	-4.031403	1.740161
H	-3.989582	-3.651988	2.589271
H	-2.951889	2.366419	-0.232662
H	-3.160399	1.728983	1.395831
H	0.822534	0.939921	-2.522062
H	-0.474503	2.522706	0.137904
H	-1.367010	3.429042	1.357152
H	-0.680209	1.860009	1.770478
H	2.268370	-0.323701	2.036098
H	2.812408	1.995691	-1.553273

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	1.883120
Cl2	C13	1.720024
S3	P4	2.051283
S3	C8	1.835777
P4	O7	1.481070
P4	O6	1.587389
P4	O5	1.630312
O5	C11	1.372133
O6	C12	1.450581
C8	H19	1.089261
C8	H20	1.091555
C8	C9	1.516659
C9	H21	1.089745
C9	H22	1.091502
C9	C10	1.521797
C10	H23	1.091073
C10	H24	1.091420
C10	H25	1.090045
C11	C13	1.389295
C11	C14	1.384573
C12	H26	1.090091
C12	H27	1.088391
C12	C15	1.507058
C13	C16	1.385955
C14	H28	1.082071
C14	C17	1.385142
C15	H31	1.090103
C15	H30	1.090696
C15	H29	1.090416
C16	H32	1.081785
C16	C18	1.386696
C17	H33	1.081467
C17	C18	1.386712

Solvation input


CPCM Dielectric	-0.02531050Eh
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	-4428.05520902	Eh
Nuclear Repulsion	2290.18240557	Eh
Electronic Energy	-6718.23761459	Eh
One Electron Energy	-10692.06281286	Eh
Two Electron Energy	3973.82519827	Eh
Potential Energy	-8847.46404438	Eh
Kinetic Energy	4419.40883536	Eh
Virial Ratio	2.00195645
Dispersion correction	-0.019955711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.31650	62.24737	-0.06913
y	-21.37035	20.87417	-0.49618
z	-2.98985	4.67695	1.68710
μ [Debye]			4.47332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05520902	Eh
Final Single Point Energy	-4428.07516473
CPCM Dielectric	-0.0253105	Eh
Nuclear Repulsion	2290.18240557	Eh
Dispersion correction	-0.019955711	Eh

Report data

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