Profenofos_CONF713_water

Title:	Profenofos_CONF713_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395171
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_CONF713_water
Br	4.781177	1.490481	-0.870254
Cl	0.235210	1.761950	2.227500
S	-3.205744	-1.599944	1.230440
P	-1.740185	-0.810170	0.018029
O	-0.451725	-0.817454	1.012125
O	-2.014111	0.751422	-0.073046
O	-1.520535	-1.516472	-1.265633
C	-3.505612	-3.214247	0.399661
C	-4.425586	-3.131212	-0.803601
C	-5.821576	-2.631191	-0.479725
C	0.737660	-0.294826	0.559788
C	-2.725083	1.350411	-1.182567
C	1.180697	0.923123	1.060773
C	1.511936	-0.982241	-0.360152
C	-4.205022	1.059925	-1.155902
C	2.389866	1.458538	0.644300
C	2.720125	-0.457977	-0.788726
C	3.144353	0.762728	-0.287215
H	-3.949940	-3.825029	1.187058
H	-2.546126	-3.663714	0.151132
H	-3.972664	-2.511998	-1.578791
H	-4.484800	-4.141819	-1.217679
H	-6.447228	-2.628873	-1.372319
H	-6.307129	-3.265596	0.263743
H	-5.805445	-1.612399	-0.089761
H	-2.537763	2.417193	-1.079095
H	-2.274552	1.021442	-2.119840
H	1.182820	-1.942139	-0.733611
H	-4.652558	1.336018	-0.201495
H	-4.687043	1.651486	-1.934746
H	-4.426644	0.011516	-1.357309
H	2.719772	2.406991	1.045831
H	3.310760	-1.008622	-1.507511

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	1.883813
Cl2	C13	1.720125
S3	C8	1.840133
S3	P4	2.059502
P4	O6	1.588049
P4	O5	1.627393
P4	O7	1.481518
O5	C11	1.375640
O6	C12	1.447517
C8	H20	1.088302
C8	H19	1.091089
C8	C9	1.516933
C9	H21	1.090635
C9	H22	1.093752
C9	C10	1.517796
C10	H23	1.090032
C10	H24	1.091319
C10	H25	1.090995
C11	C14	1.385039
C11	C13	1.389485
C12	H26	1.088034
C12	C15	1.508414
C12	H27	1.090724
C13	C16	1.386437
C14	C17	1.385009
C14	H28	1.081292
C15	H29	1.089683
C15	H31	1.090341
C15	H30	1.090361
C16	H32	1.081494
C16	C18	1.386046
C17	H33	1.081070
C17	C18	1.386219

Solvation input


CPCM Dielectric	-0.02332995Eh
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	-4428.05334518	Eh
Nuclear Repulsion	2222.30969937	Eh
Electronic Energy	-6650.36304455	Eh
One Electron Energy	-10557.38684430	Eh
Two Electron Energy	3907.02379975	Eh
Potential Energy	-8847.48059319	Eh
Kinetic Energy	4419.42724800	Eh
Virial Ratio	2.00195186
Dispersion correction	-0.017291250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.33820	84.10108	-1.23713
y	-30.25264	29.94201	-0.31063
z	-4.89181	4.41644	-0.47536
μ [Debye]			3.45997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05334518	Eh
Final Single Point Energy	-4428.07063643
CPCM Dielectric	-0.02332995	Eh
Nuclear Repulsion	2222.30969937	Eh
Dispersion correction	-0.017291250	Eh

Report data

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