Profenofos_CONF283_octanol

Title:	Profenofos_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395490
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_CONF283_octanol
Br	4.353217	-1.123402	0.193807
Cl	-0.013510	1.630640	2.112761
S	-2.506090	-0.473941	0.689403
P	-2.270662	0.690410	-1.009845
O	-0.947894	1.582473	-0.657356
O	-3.370225	1.825132	-1.018002
O	-2.210580	-0.044337	-2.288938
C	-2.909146	-2.131123	-0.000204
C	-1.816376	-3.143181	0.294918
C	-0.471924	-2.818985	-0.332899
C	0.260841	0.968974	-0.484640
C	-3.732476	2.614197	0.138299
C	0.818060	0.914464	0.787650
C	0.946961	0.423921	-1.557383
C	-5.125166	2.260992	0.590320
C	2.041243	0.298545	0.997703
C	2.169485	-0.196928	-1.363223
C	2.699852	-0.264922	-0.084329
H	-3.088715	-2.036962	-1.069631
H	-3.848715	-2.422286	0.468097
H	-1.707284	-3.264415	1.375435
H	-2.179192	-4.104170	-0.081872
H	0.229978	-3.640059	-0.182850
H	-0.560490	-2.651699	-1.407637
H	-0.026281	-1.928165	0.110566
H	-3.012002	2.479039	0.948439
H	-3.669839	3.654981	-0.177468
H	0.530197	0.489130	-2.553415
H	-5.408445	2.915028	1.415836
H	-5.852478	2.399550	-0.209845
H	-5.184830	1.231374	0.942967
H	2.456189	0.261664	1.995978
H	2.688323	-0.620483	-2.212176

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	1.883604
Cl2	C13	1.720563
S3	C8	1.839637
S3	P4	2.073303
P4	O7	1.476327
P4	O6	1.580095
P4	O5	1.633934
O5	C11	1.366474
O6	C12	1.445988
C8	H20	1.089436
C8	C9	1.518389
C8	H19	1.088478
C9	H21	1.092756
C9	H22	1.094123
C9	C10	1.518818
C10	H23	1.090570
C10	H24	1.091279
C10	H25	1.090330
C11	C13	1.390031
C11	C14	1.385143
C12	C15	1.506208
C12	H26	1.092555
C12	H27	1.089433
C13	C16	1.385516
C14	H28	1.081677
C14	C17	1.384816
C15	H31	1.089969
C15	H29	1.090636
C15	H30	1.090158
C16	H32	1.081709
C16	C18	1.386382
C17	H33	1.081348
C17	C18	1.386175

Solvation input


CPCM Dielectric	-0.01985747Eh
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	-4428.06488542	Eh
Nuclear Repulsion	2302.67578813	Eh
Electronic Energy	-6730.74067356	Eh
One Electron Energy	-10717.47288842	Eh
Two Electron Energy	3986.73221486	Eh
Potential Energy	-8847.48844401	Eh
Kinetic Energy	4419.42355859	Eh
Virial Ratio	2.00195531
Dispersion correction	-0.019302993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.27289	64.67568	-0.59721
y	0.84472	-1.01811	-0.17339
z	-4.44385	5.66281	1.21895
μ [Debye]			3.47825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06488542	Eh
Final Single Point Energy	-4428.08418841
CPCM Dielectric	-0.01985747	Eh
Nuclear Repulsion	2302.67578813	Eh
Dispersion correction	-0.019302993	Eh

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