Profenofos_CONF78_octanol

Title:	Profenofos_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395427
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_CONF78_octanol
Br	4.937771	0.056451	0.241098
Cl	0.315653	2.928023	1.066215
S	-2.125383	-1.583584	0.827865
P	-2.165994	-0.252423	-0.760049
O	-1.003037	0.799176	-0.330522
O	-3.437334	0.679857	-0.660686
O	-2.036751	-0.864760	-2.096751
C	-2.851208	-3.060588	0.020923
C	-4.337760	-2.951027	-0.260411
C	-4.868046	-4.240853	-0.868728
C	0.331256	0.557949	-0.224215
C	-3.867022	1.366960	0.536358
C	1.089387	1.529012	0.425365
C	0.966870	-0.564597	-0.734423
C	-3.686131	2.854515	0.381955
C	2.459955	1.390175	0.563294
C	2.336643	-0.719979	-0.591939
C	3.074727	0.257924	0.053328
H	-2.649506	-3.863205	0.732879
H	-2.277215	-3.276772	-0.879400
H	-4.868202	-2.726682	0.667238
H	-4.532070	-2.121085	-0.943422
H	-5.937417	-4.164951	-1.068268
H	-4.372175	-4.468892	-1.813690
H	-4.717207	-5.090263	-0.200032
H	-4.917221	1.108244	0.667133
H	-3.328724	0.996687	1.411884
H	0.414982	-1.329631	-1.262682
H	-4.229420	3.237213	-0.482137
H	-4.080046	3.351481	1.269388
H	-2.636358	3.128950	0.284868
H	3.023334	2.163582	1.067548
H	2.806220	-1.605568	-0.997696

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	1.883290
Cl2	C13	1.722378
S3	P4	2.072465
S3	C8	1.832899
P4	O7	1.475951
P4	O5	1.625676
P4	O6	1.579660
O5	C11	1.360084
O6	C12	1.445564
C8	H19	1.091677
C8	C9	1.516901
C8	H20	1.089397
C9	H22	1.092275
C9	C10	1.521481
C9	H21	1.091894
C10	H25	1.091515
C10	H24	1.091258
C10	H23	1.090473
C11	C13	1.392724
C11	C14	1.387237
C12	H27	1.092434
C12	H26	1.089474
C12	C15	1.506447
C13	C16	1.384470
C14	C17	1.385902
C14	H28	1.081164
C15	H31	1.089387
C15	H29	1.090081
C15	H30	1.090725
C16	H32	1.081585
C16	C18	1.385641
C17	H33	1.081392
C17	C18	1.384714

Solvation input


CPCM Dielectric	-0.02054699Eh
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	-4428.06727624	Eh
Nuclear Repulsion	2207.77572870	Eh
Electronic Energy	-6635.84300494	Eh
One Electron Energy	-10527.38225636	Eh
Two Electron Energy	3891.53925142	Eh
Potential Energy	-8847.47156555	Eh
Kinetic Energy	4419.40428931	Eh
Virial Ratio	2.00196022
Dispersion correction	-0.016727274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.13748	83.04282	-1.09467
y	-17.94038	17.30638	-0.63400
z	-4.51589	5.99278	1.47689
μ [Debye]			4.94278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06727624	Eh
Final Single Point Energy	-4428.08400351
CPCM Dielectric	-0.02054699	Eh
Nuclear Repulsion	2207.7757287	Eh
Dispersion correction	-0.016727274	Eh

Report data

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