Profenofos_CONF401_water

Title:	Profenofos_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395276
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_CONF401_water
Br	4.444027	-1.073593	-0.502465
Cl	0.133014	0.327066	2.624104
S	-2.540315	-0.772673	-1.091513
P	-2.294744	1.239358	-0.746060
O	-0.984172	1.409539	0.198098
O	-3.319695	1.755549	0.347984
O	-2.269475	1.952303	-2.042779
C	-2.559832	-1.517216	0.590306
C	-1.465680	-2.561891	0.728780
C	-1.514010	-3.224722	2.097389
C	0.228655	0.826052	-0.022015
C	-4.598902	2.332387	-0.006756
C	0.888177	0.287082	1.077560
C	0.834418	0.787961	-1.267293
C	-5.569986	1.316615	-0.554910
C	2.146908	-0.275112	0.945536
C	2.088496	0.218493	-1.416275
C	2.735712	-0.305199	-0.308592
H	-3.546185	-1.962925	0.715369
H	-2.461372	-0.737360	1.344934
H	-1.580560	-3.318085	-0.050876
H	-0.490989	-2.096815	0.570423
H	-0.729678	-3.976126	2.188958
H	-1.369495	-2.497477	2.897214
H	-2.469361	-3.722735	2.267885
H	-4.968798	2.757246	0.923924
H	-4.441777	3.151127	-0.709848
H	0.344641	1.219149	-2.129945
H	-5.268884	0.938075	-1.531561
H	-5.696245	0.474007	0.124632
H	-6.540882	1.797857	-0.675045
H	2.642022	-0.683103	1.816153
H	2.544431	0.202077	-2.396232

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	1.883177
Cl2	C13	1.721531
S3	P4	2.056189
S3	C8	1.839359
P4	O7	1.480003
P4	O6	1.585531
P4	O5	1.624191
O5	C11	1.363765
O6	C12	1.447395
C8	H19	1.089582
C8	H20	1.089648
C8	C9	1.519108
C9	C10	1.521437
C9	H22	1.091510
C9	H21	1.092195
C10	H23	1.090032
C10	H24	1.090637
C10	H25	1.090771
C11	C13	1.390871
C11	C14	1.385322
C12	C15	1.508400
C12	H26	1.087885
C12	H27	1.090579
C13	C16	1.384881
C14	C17	1.385352
C14	H28	1.081653
C15	H31	1.090259
C15	H29	1.089863
C15	H30	1.089820
C16	H32	1.081466
C16	C18	1.385797
C17	H33	1.080954
C17	C18	1.385678

Solvation input


CPCM Dielectric	-0.02538886Eh
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	-4428.05526086	Eh
Nuclear Repulsion	2271.11666975	Eh
Electronic Energy	-6699.17193061	Eh
One Electron Energy	-10653.98563693	Eh
Two Electron Energy	3954.81370632	Eh
Potential Energy	-8847.46846346	Eh
Kinetic Energy	4419.41320260	Eh
Virial Ratio	2.00195548
Dispersion correction	-0.019076029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.24958	70.15980	-1.08978
y	0.67443	-1.76614	-1.09172
z	6.85369	-5.68116	1.17253
μ [Debye]			4.92498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05526086	Eh
Final Single Point Energy	-4428.07433689
CPCM Dielectric	-0.02538886	Eh
Nuclear Repulsion	2271.11666975	Eh
Dispersion correction	-0.019076029	Eh

Report data

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