Profenofos_CONF652_water

Title:	Profenofos_CONF652_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395190
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_CONF652_water
Br	4.670041	1.463699	0.390345
Cl	0.642296	-1.710731	-1.601965
S	-3.775407	-1.251462	0.403592
P	-2.223577	0.060552	0.094877
O	-0.929417	-0.722772	0.687918
O	-2.462204	1.144947	1.232339
O	-2.044845	0.558290	-1.287593
C	-3.685508	-2.287906	-1.105617
C	-2.771988	-3.490070	-0.951376
C	-2.703157	-4.288007	-2.245384
C	0.326056	-0.174215	0.594179
C	-3.333487	2.281553	1.008627
C	1.180049	-0.577122	-0.425531
C	0.771731	0.730879	1.542976
C	-2.558090	3.469411	0.498293
C	2.476968	-0.092836	-0.494108
C	2.062901	1.228689	1.484764
C	2.904265	0.811079	0.465164
H	-3.395851	-1.655482	-1.944699
H	-4.715345	-2.600599	-1.281746
H	-1.770032	-3.164770	-0.666752
H	-3.138650	-4.122010	-0.139750
H	-2.278238	-3.691336	-3.054268
H	-2.077213	-5.171709	-2.122523
H	-3.691505	-4.623865	-2.562825
H	-4.141365	2.011904	0.324478
H	-3.781732	2.491003	1.977886
H	0.114068	1.035725	2.345782
H	-1.751295	3.740551	1.179016
H	-2.136229	3.285014	-0.488740
H	-3.230554	4.323378	0.420779
H	3.128125	-0.422944	-1.292103
H	2.395596	1.929933	2.237470

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	1.884005
Cl2	C13	1.719955
S3	P4	2.055447
S3	C8	1.833033
P4	O6	1.589552
P4	O7	1.480173
P4	O5	1.624852
O5	C11	1.373286
O6	C12	1.449501
C8	H20	1.090579
C8	C9	1.517731
C8	H19	1.089917
C9	H22	1.092028
C9	C10	1.521807
C9	H21	1.091213
C10	H23	1.091268
C10	H25	1.091055
C10	H24	1.089876
C11	C13	1.389765
C11	C14	1.384932
C12	C15	1.507544
C12	H27	1.088235
C12	H26	1.092446
C13	C16	1.386086
C14	C17	1.385036
C14	H28	1.081642
C15	H30	1.089130
C15	H31	1.089714
C15	H29	1.089871
C16	H32	1.081560
C16	C18	1.385586
C17	H33	1.081201
C17	C18	1.386317

Solvation input


CPCM Dielectric	-0.02515053Eh
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	-4428.05582724	Eh
Nuclear Repulsion	2233.37744171	Eh
Electronic Energy	-6661.43326895	Eh
One Electron Energy	-10579.52417907	Eh
Two Electron Energy	3918.09091012	Eh
Potential Energy	-8847.47474039	Eh
Kinetic Energy	4419.41891315	Eh
Virial Ratio	2.00195431
Dispersion correction	-0.017124017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.96108	69.94616	-1.01493
y	-17.51140	17.66830	0.15690
z	-6.31426	7.32918	1.01492
μ [Debye]			3.67003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05582724	Eh
Final Single Point Energy	-4428.07295126
CPCM Dielectric	-0.02515053	Eh
Nuclear Repulsion	2233.37744171	Eh
Dispersion correction	-0.017124017	Eh

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