Profenofos_CONF766_octanol

Title:	Profenofos_CONF766_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395437
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_CONF766_octanol
Br	4.951233	1.075590	-0.616989
Cl	0.176150	2.067530	1.937837
S	-3.399339	-1.148465	1.175692
P	-1.853027	-0.593144	-0.071656
O	-0.607228	-0.591349	0.973174
O	-2.013716	0.966764	-0.320402
O	-1.657212	-1.430639	-1.276622
C	-3.715215	-2.865040	0.608023
C	-4.685019	-2.929773	-0.556237
C	-4.985089	-4.370757	-0.941211
C	0.644132	-0.207473	0.568552
C	-2.723396	1.496260	-1.465532
C	1.144128	1.025478	0.970862
C	1.437370	-1.054379	-0.187445
C	-4.220323	1.457935	-1.286634
C	2.428717	1.413570	0.622897
C	2.722708	-0.680038	-0.543111
C	3.205898	0.555008	-0.138743
H	-4.125852	-3.362539	1.488347
H	-2.765824	-3.349957	0.382065
H	-5.610447	-2.416762	-0.284743
H	-4.269081	-2.396436	-1.412829
H	-4.082370	-4.898186	-1.254453
H	-5.422114	-4.925636	-0.108845
H	-5.693227	-4.409757	-1.769920
H	-2.370978	2.522497	-1.554015
H	-2.417211	0.959977	-2.365172
H	1.060178	-2.023985	-0.484093
H	-4.683361	1.988746	-2.119779
H	-4.614361	0.441659	-1.285236
H	-4.527605	1.951836	-0.364456
H	2.800353	2.376205	0.947893
H	3.327143	-1.358620	-1.129520

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	1.883061
Cl2	C13	1.719853
S3	C8	1.835390
S3	P4	2.062847
P4	O5	1.625942
P4	O7	1.480434
P4	O6	1.587768
O5	C11	1.370030
O6	C12	1.447527
C8	H20	1.089745
C8	H19	1.091375
C8	C9	1.516645
C9	H21	1.092386
C9	C10	1.521408
C9	H22	1.091422
C10	H24	1.091657
C10	H25	1.090752
C10	H23	1.091423
C11	C14	1.384922
C11	C13	1.389970
C12	H27	1.091192
C12	C15	1.508066
C12	H26	1.088664
C13	C16	1.386313
C14	C17	1.385180
C14	H28	1.081855
C15	H31	1.090309
C15	H30	1.089993
C15	H29	1.091006
C16	C18	1.386086
C16	H32	1.081851
C17	C18	1.386479
C17	H33	1.081522

Solvation input


CPCM Dielectric	-0.01930378Eh
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	-4428.06609807	Eh
Nuclear Repulsion	2204.66112149	Eh
Electronic Energy	-6632.72721956	Eh
One Electron Energy	-10521.94715459	Eh
Two Electron Energy	3889.21993503	Eh
Potential Energy	-8847.48277739	Eh
Kinetic Energy	4419.41667932	Eh
Virial Ratio	2.00195714
Dispersion correction	-0.016414193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.35506	84.17943	-1.17563
y	-29.90643	29.61023	-0.29620
z	-7.50301	7.13809	-0.36492
μ [Debye]			3.21818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06609807	Eh
Final Single Point Energy	-4428.08251226
CPCM Dielectric	-0.01930378	Eh
Nuclear Repulsion	2204.66112149	Eh
Dispersion correction	-0.016414193	Eh

Report data

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