Profenofos_CONF260_octanol

Title:	Profenofos_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395493
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_CONF260_octanol
Br	4.965089	0.485813	-0.335093
Cl	0.293876	2.705464	1.551185
S	-2.168146	-2.245489	0.604785
P	-2.146276	-0.404620	-0.326765
O	-0.987010	0.360876	0.520477
O	-3.432922	0.333134	0.228479
O	-1.947029	-0.407043	-1.791066
C	-3.001384	-3.249115	-0.686673
C	-4.485818	-2.981073	-0.850464
C	-5.305404	-3.237018	0.401726
C	0.349367	0.334939	0.269644
C	-4.044919	1.455018	-0.450879
C	1.092391	1.416722	0.735270
C	1.001620	-0.699329	-0.385100
C	-3.236890	2.722889	-0.332602
C	2.464875	1.467835	0.560598
C	2.374781	-0.659136	-0.568183
C	3.097109	0.423747	-0.095308
H	-2.827103	-4.275828	-0.359003
H	-2.460040	-3.115150	-1.622229
H	-4.647412	-1.962228	-1.210274
H	-4.829631	-3.638604	-1.654140
H	-5.019528	-2.571303	1.217025
H	-6.366693	-3.079024	0.207555
H	-5.183589	-4.264110	0.751595
H	-4.222083	1.193762	-1.495341
H	-5.013592	1.566455	0.032915
H	0.459244	-1.561840	-0.747669
H	-3.028003	2.971933	0.707473
H	-2.295145	2.667048	-0.879264
H	-3.814809	3.542476	-0.761843
H	3.017845	2.319127	0.934054
H	2.858717	-1.480573	-1.078575

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	1.884330
Cl2	C13	1.721685
S3	P4	2.063265
S3	C8	1.835596
P4	O5	1.627176
P4	O7	1.477797
P4	O6	1.583678
O5	C11	1.359961
O6	C12	1.447305
C8	H20	1.089158
C8	H19	1.091733
C8	C9	1.517306
C9	H21	1.092530
C9	H22	1.093823
C9	C10	1.518291
C10	H24	1.090412
C10	H25	1.091863
C10	H23	1.090694
C11	C14	1.387023
C11	C13	1.392532
C12	C15	1.508110
C12	H26	1.091120
C12	H27	1.088486
C13	C16	1.384498
C14	C17	1.385895
C14	H28	1.081459
C15	H29	1.089685
C15	H31	1.090853
C15	H30	1.090340
C16	H32	1.081639
C16	C18	1.385660
C17	H33	1.081412
C17	C18	1.384920

Solvation input


CPCM Dielectric	-0.01992272Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06619328	Eh
Nuclear Repulsion	2211.13514920	Eh
Electronic Energy	-6639.20134248	Eh
One Electron Energy	-10534.62824843	Eh
Two Electron Energy	3895.42690594	Eh
Potential Energy	-8847.48513613	Eh
Kinetic Energy	4419.41894285	Eh
Virial Ratio	2.00195665
Dispersion correction	-0.017065529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.36211	83.96942	-1.39269
y	-18.72420	18.02936	-0.69484
z	-4.28708	4.19196	-0.09512
μ [Debye]			3.96345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06619328	Eh
Final Single Point Energy	-4428.08325881
CPCM Dielectric	-0.01992272	Eh
Nuclear Repulsion	2211.1351492	Eh
Dispersion correction	-0.017065529	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License