Profenofos_CONF707_water

Title:	Profenofos_CONF707_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395175
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_CONF707_water
Br	4.584036	0.581206	1.258106
Cl	0.692143	-1.075596	-2.271821
S	-1.947377	-1.426113	0.350710
P	-2.324813	0.437569	-0.446717
O	-0.943117	1.017307	-1.066050
O	-2.473137	1.355541	0.838965
O	-3.375389	0.505913	-1.483963
C	-2.468743	-2.517809	-1.030859
C	-3.935244	-2.895621	-0.949730
C	-4.324812	-3.815349	-2.097290
C	0.287141	0.894298	-0.480377
C	-3.675262	1.331275	1.648873
C	1.178812	-0.048202	-0.979991
C	0.680580	1.731976	0.549454
C	-3.828635	2.680657	2.297872
C	2.460962	-0.152441	-0.465406
C	1.958175	1.638373	1.076804
C	2.837422	0.697662	0.563182
H	-1.828569	-3.396100	-0.939972
H	-2.222704	-2.041294	-1.978947
H	-4.131176	-3.387166	0.005413
H	-4.549405	-1.993973	-0.972392
H	-5.373474	-4.103602	-2.024140
H	-4.182616	-3.327807	-3.062941
H	-3.729861	-4.730063	-2.096392
H	-4.540296	1.102229	1.024298
H	-3.571468	0.540660	2.392753
H	-0.002808	2.477681	0.931832
H	-3.938786	3.469291	1.553818
H	-4.724094	2.676957	2.918880
H	-2.978176	2.917000	2.937252
H	3.141446	-0.888591	-0.871206
H	2.249701	2.304330	1.877030

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	1.883386
Cl2	C13	1.720817
S3	C8	1.836397
S3	P4	2.061955
P4	O5	1.621343
P4	O7	1.477924
P4	O6	1.586711
O5	C11	1.368093
O6	C12	1.449705
C8	H20	1.089253
C8	H19	1.090632
C8	C9	1.516558
C9	H21	1.091927
C9	H22	1.091181
C9	C10	1.521367
C10	H24	1.091054
C10	H23	1.090015
C10	H25	1.091178
C11	C14	1.384576
C11	C13	1.390323
C12	H27	1.090506
C12	C15	1.505176
C12	H26	1.091256
C13	C16	1.385486
C14	C17	1.385319
C14	H28	1.081345
C15	H31	1.089929
C15	H30	1.089730
C15	H29	1.089813
C16	H32	1.081503
C16	C18	1.386503
C17	C18	1.386297
C17	H33	1.081133

Solvation input


CPCM Dielectric	-0.02630222Eh
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	-4428.05665489	Eh
Nuclear Repulsion	2232.66119218	Eh
Electronic Energy	-6660.71784707	Eh
One Electron Energy	-10577.52862199	Eh
Two Electron Energy	3916.81077492	Eh
Potential Energy	-8847.47941492	Eh
Kinetic Energy	4419.42276003	Eh
Virial Ratio	2.00195363
Dispersion correction	-0.016706081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.35085	79.12723	-0.22362
y	-12.17916	11.72160	-0.45756
z	-6.63215	8.42206	1.78991
μ [Debye]			4.73016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05665489	Eh
Final Single Point Energy	-4428.07336097
CPCM Dielectric	-0.02630222	Eh
Nuclear Repulsion	2232.66119218	Eh
Dispersion correction	-0.016706081	Eh

Report data

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