Profenofos_CONF501_octanol

Title:	Profenofos_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395487
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_CONF501_octanol
Br	4.719247	-0.490206	0.157635
Cl	0.091121	1.959310	1.859876
S	-2.262996	-0.589454	0.911161
P	-2.208549	0.322309	-0.945776
O	-0.932785	1.320156	-0.789503
O	-3.377938	1.378579	-1.077447
O	-2.173021	-0.601991	-2.095930
C	-3.200729	-2.110458	0.481210
C	-2.311516	-3.239075	-0.005519
C	-3.138046	-4.464085	-0.368527
C	0.337160	0.860952	-0.587223
C	-3.729108	2.336445	-0.052756
C	0.956803	1.123547	0.628979
C	1.029929	0.187699	-1.579760
C	-5.044079	1.963568	0.580150
C	2.264047	0.726987	0.857409
C	2.336554	-0.219306	-1.364444
C	2.941303	0.052983	-0.146799
H	-3.979424	-1.860981	-0.239710
H	-3.706337	-2.382466	1.409040
H	-1.738423	-2.911622	-0.873278
H	-1.589037	-3.491800	0.773552
H	-3.841670	-4.244048	-1.173334
H	-2.496369	-5.278416	-0.706624
H	-3.712487	-4.830016	0.484456
H	-2.941406	2.411807	0.699783
H	-3.790201	3.300827	-0.555704
H	0.558309	-0.004775	-2.534156
H	-4.977423	1.016250	1.115514
H	-5.325463	2.734974	1.297954
H	-5.839710	1.891895	-0.161672
H	2.729639	0.942571	1.809600
H	2.863471	-0.740683	-2.151780

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	1.883831
Cl2	C13	1.721340
S3	P4	2.069418
S3	C8	1.837840
P4	O5	1.627174
P4	O7	1.475956
P4	O6	1.581301
O5	C11	1.365484
O6	C12	1.445967
C8	C9	1.517030
C8	H20	1.091099
C8	H19	1.090106
C9	C10	1.521702
C9	H21	1.090260
C9	H22	1.092153
C10	H24	1.090502
C10	H23	1.091429
C10	H25	1.091544
C11	C14	1.385037
C11	C13	1.389986
C12	C15	1.506239
C12	H26	1.092002
C12	H27	1.089368
C13	C16	1.385037
C14	C17	1.385382
C14	H28	1.081824
C15	H29	1.090169
C15	H30	1.090636
C15	H31	1.090168
C16	H32	1.081628
C16	C18	1.386142
C17	H33	1.081376
C17	C18	1.386550

Solvation input


CPCM Dielectric	-0.02053306Eh
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	-4428.06758842	Eh
Nuclear Repulsion	2243.66487989	Eh
Electronic Energy	-6671.73246831	Eh
One Electron Energy	-10599.47534236	Eh
Two Electron Energy	3927.74287405	Eh
Potential Energy	-8847.48662412	Eh
Kinetic Energy	4419.41903569	Eh
Virial Ratio	2.00195694
Dispersion correction	-0.016885050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.49434	76.67974	-0.81460
y	-10.98811	11.12229	0.13418
z	-3.92572	5.13463	1.20891
μ [Debye]			3.72097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06758842	Eh
Final Single Point Energy	-4428.08447347
CPCM Dielectric	-0.02053306	Eh
Nuclear Repulsion	2243.66487989	Eh
Dispersion correction	-0.016885050	Eh

Report data

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