Profenofos_CONF434_water

Title:	Profenofos_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395264
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_CONF434_water
Br	4.709453	0.991693	-0.527093
Cl	0.071823	1.118760	2.440221
S	-3.807419	-1.114395	0.423747
P	-2.146196	-0.246585	-0.417908
O	-0.931782	-0.841101	0.491235
O	-2.178117	1.258638	0.079193
O	-1.971088	-0.465213	-1.872952
C	-3.968385	-2.616488	-0.620484
C	-2.886852	-3.659308	-0.412766
C	-2.775635	-4.160435	1.015560
C	0.351301	-0.418043	0.241201
C	-2.670941	2.341964	-0.745824
C	0.944426	0.509814	1.089184
C	1.067481	-0.930168	-0.827235
C	-4.174540	2.350867	-0.851629
C	2.247362	0.931029	0.870999
C	2.369820	-0.519206	-1.057919
C	2.944391	0.415026	-0.210212
H	-4.033547	-2.300562	-1.659977
H	-4.946032	-3.010936	-0.338884
H	-3.133604	-4.492198	-1.076595
H	-1.923240	-3.278791	-0.758248
H	-2.050492	-4.971082	1.084777
H	-2.452047	-3.372847	1.696545
H	-3.732850	-4.540366	1.375621
H	-2.310890	3.242673	-0.252731
H	-2.203533	2.289093	-1.729596
H	0.614486	-1.670364	-1.472663
H	-4.645681	2.373723	0.130699
H	-4.479891	3.248764	-1.389570
H	-4.555548	1.491560	-1.403320
H	2.692235	1.655624	1.539538
H	2.914968	-0.931324	-1.895459

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	1.883720
Cl2	C13	1.719754
S3	C8	1.836467
S3	P4	2.054541
P4	O6	1.585505
P4	O5	1.629353
P4	O7	1.481760
O5	C11	1.373971
O6	C12	1.448145
C8	H20	1.091184
C8	H19	1.088394
C8	C9	1.516685
C9	H21	1.093280
C9	C10	1.517766
C9	H22	1.092108
C10	H24	1.090296
C10	H25	1.090987
C10	H23	1.089849
C11	C13	1.389889
C11	C14	1.384464
C12	C15	1.507343
C12	H26	1.088143
C12	H27	1.090446
C13	C16	1.386603
C14	C17	1.384988
C14	H28	1.081514
C15	H29	1.089708
C15	H30	1.090339
C15	H31	1.089926
C16	H32	1.081617
C16	C18	1.386047
C17	H33	1.080972
C17	C18	1.386192

Solvation input


CPCM Dielectric	-0.02394094Eh
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	-4428.05451476	Eh
Nuclear Repulsion	2244.31597843	Eh
Electronic Energy	-6672.37049320	Eh
One Electron Energy	-10601.43149763	Eh
Two Electron Energy	3929.06100443	Eh
Potential Energy	-8847.49545954	Eh
Kinetic Energy	4419.44094478	Eh
Virial Ratio	2.00194902
Dispersion correction	-0.017223682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.97054	73.06886	-0.90168
y	-23.78259	23.53521	-0.24738
z	-3.80815	3.55919	-0.24896
μ [Debye]			2.45940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05451476	Eh
Final Single Point Energy	-4428.07173845
CPCM Dielectric	-0.02394094	Eh
Nuclear Repulsion	2244.31597843	Eh
Dispersion correction	-0.017223682	Eh

Report data

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