Profenofos_CONF506_octanol

Title:	Profenofos_CONF506_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395484
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_CONF506_octanol
Br	4.591458	2.103603	-0.774671
Cl	0.342548	1.221903	2.622082
S	-3.108918	-1.428946	1.250874
P	-1.677851	-1.284388	-0.231579
O	-0.473116	-0.761625	0.725906
O	-1.985125	-0.068001	-1.203296
O	-1.403493	-2.512887	-1.003229
C	-4.126410	-2.800399	0.585967
C	-4.975462	-2.436046	-0.616616
C	-5.845346	-3.611601	-1.037818
C	0.649329	-0.114189	0.306734
C	-2.417814	1.237215	-0.761943
C	1.167463	0.858746	1.155376
C	1.306370	-0.405603	-0.878606
C	-3.833590	1.485688	-1.212519
C	2.339532	1.524970	0.840057
C	2.474061	0.262458	-1.211484
C	2.983947	1.218881	-0.348327
H	-4.755494	-3.076788	1.434437
H	-3.471123	-3.646876	0.382810
H	-5.601952	-1.575126	-0.373646
H	-4.336861	-2.136933	-1.450859
H	-6.456301	-3.352888	-1.902981
H	-5.240641	-4.478590	-1.309242
H	-6.520675	-3.915351	-0.235920
H	-2.330251	1.334878	0.322818
H	-1.727186	1.951815	-1.208761
H	0.934573	-1.173068	-1.545002
H	-4.533266	0.800360	-0.733379
H	-4.122814	2.502238	-0.943602
H	-3.931807	1.385796	-2.293719
H	2.728967	2.271185	1.519288
H	2.972773	0.015070	-2.138685

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	1.883771
Cl2	C13	1.721509
S3	C8	1.832560
S3	P4	2.065555
P4	O5	1.625252
P4	O6	1.586899
P4	O7	1.476457
O5	C11	1.361896
O6	C12	1.444161
C8	H20	1.089586
C8	H19	1.091805
C8	C9	1.516525
C9	H22	1.092356
C9	C10	1.521854
C9	H21	1.092111
C10	H25	1.091501
C10	H24	1.091334
C10	H23	1.090278
C11	C14	1.386238
C11	C13	1.391136
C12	H26	1.092663
C12	C15	1.506380
C12	H27	1.089618
C13	C16	1.384567
C14	C17	1.385863
C14	H28	1.082275
C15	H31	1.090238
C15	H30	1.090569
C15	H29	1.090319
C16	H32	1.081597
C16	C18	1.386080
C17	C18	1.385557
C17	H33	1.081488

Solvation input


CPCM Dielectric	-0.02173056Eh
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	-4428.06712225	Eh
Nuclear Repulsion	2206.33756316	Eh
Electronic Energy	-6634.40468541	Eh
One Electron Energy	-10524.36642273	Eh
Two Electron Energy	3889.96173732	Eh
Potential Energy	-8847.47973974	Eh
Kinetic Energy	4419.41261748	Eh
Virial Ratio	2.00195829
Dispersion correction	-0.017244273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.05153	83.53450	-1.51703
y	-32.49409	33.53060	1.03651
z	-5.94851	5.92895	-0.01956
μ [Debye]			4.67036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06712225	Eh
Final Single Point Energy	-4428.08436653
CPCM Dielectric	-0.02173056	Eh
Nuclear Repulsion	2206.33756316	Eh
Dispersion correction	-0.017244273	Eh

Report data

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