Profenofos_CONF510_water

Title:	Profenofos_CONF510_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395239
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_CONF510_water
Br	4.713574	-0.482743	0.209741
Cl	0.060652	1.999807	1.787355
S	-2.233458	-0.620292	0.887159
P	-2.214320	0.281246	-0.971313
O	-0.935111	1.276151	-0.848729
O	-3.384395	1.338153	-1.093347
O	-2.204347	-0.647767	-2.121571
C	-3.249557	-2.103275	0.501542
C	-2.425071	-3.274203	0.000851
C	-3.317114	-4.463219	-0.323366
C	0.336187	0.823017	-0.619390
C	-3.721766	2.290824	-0.055340
C	0.942773	1.130131	0.592603
C	1.037074	0.115964	-1.581468
C	-5.002554	1.887795	0.626612
C	2.249804	0.748735	0.845123
C	2.343630	-0.277837	-1.341174
C	2.937537	0.042885	-0.129831
H	-4.037999	-1.826353	-0.198534
H	-3.738325	-2.344412	1.446433
H	-1.864192	-2.983194	-0.887400
H	-1.691610	-3.551256	0.760423
H	-3.880999	-4.791369	0.551159
H	-4.034174	-4.216650	-1.107988
H	-2.724708	-5.309418	-0.671442
H	-2.906707	2.385412	0.665022
H	-3.823742	3.250837	-0.559154
H	0.573071	-0.114073	-2.531301
H	-5.824939	1.803470	-0.083851
H	-4.894784	0.939224	1.153531
H	-5.269463	2.650305	1.358775
H	2.706943	1.000986	1.792245
H	2.877882	-0.826457	-2.104508

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	1.883056
Cl2	C13	1.721019
S3	P4	2.065685
S3	C8	1.838585
P4	O5	1.625189
P4	O7	1.478600
P4	O6	1.581461
O5	C11	1.368987
O6	C12	1.448744
C8	C9	1.517083
C8	H20	1.090807
C8	H19	1.090153
C9	C10	1.521386
C9	H21	1.090074
C9	H22	1.091638
C10	H25	1.090025
C10	H24	1.091148
C10	H23	1.091074
C11	C14	1.384471
C11	C13	1.389674
C12	C15	1.505958
C12	H26	1.091874
C12	H27	1.088969
C13	C16	1.384760
C14	C17	1.385608
C14	H28	1.081850
C15	H30	1.090433
C15	H31	1.090286
C15	H29	1.090039
C16	H32	1.081502
C16	C18	1.386267
C17	H33	1.081244
C17	C18	1.386701

Solvation input


CPCM Dielectric	-0.02552855Eh
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	-4428.05573400	Eh
Nuclear Repulsion	2244.24067455	Eh
Electronic Energy	-6672.29640855	Eh
One Electron Energy	-10600.69488861	Eh
Two Electron Energy	3928.39848006	Eh
Potential Energy	-8847.47764499	Eh
Kinetic Energy	4419.42191099	Eh
Virial Ratio	2.00195361
Dispersion correction	-0.016948125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.05754	77.25391	-0.80363
y	-11.48860	11.63454	0.14594
z	-3.92239	5.31600	1.39361
μ [Debye]			4.10581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.055734	Eh
Final Single Point Energy	-4428.07268212
CPCM Dielectric	-0.02552855	Eh
Nuclear Repulsion	2244.24067455	Eh
Dispersion correction	-0.016948125	Eh

Report data

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