Profenofos_CONF517_octanol

Title:	Profenofos_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395479
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_CONF517_octanol
Br	4.648565	-0.353868	-0.036266
Cl	0.177274	2.764492	-0.802569
S	-2.701982	-1.664717	0.807856
P	-2.342996	0.167211	-0.068206
O	-1.183756	0.779245	0.904575
O	-3.597571	1.034262	0.357858
O	-1.986360	0.154436	-1.501929
C	-3.612906	-2.505985	-0.548733
C	-2.719232	-3.210337	-1.551380
C	-1.889117	-4.332906	-0.954242
C	0.135722	0.504309	0.672007
C	-3.839420	2.366797	-0.161104
C	0.898122	1.362841	-0.112048
C	0.732365	-0.602049	1.252859
C	-3.382331	3.419521	0.816806
C	2.245223	1.115337	-0.324179
C	2.076758	-0.863762	1.049857
C	2.820230	-0.004779	0.255518
H	-4.272240	-1.782917	-1.028035
H	-4.255860	-3.218757	-0.029266
H	-3.379021	-3.615936	-2.324336
H	-2.075003	-2.484228	-2.049039
H	-1.177811	-3.962925	-0.213808
H	-2.519804	-5.079259	-0.467032
H	-1.314682	-4.842202	-1.728677
H	-3.359222	2.487204	-1.133901
H	-4.916308	2.419665	-0.316517
H	0.146010	-1.259691	1.880961
H	-2.300297	3.422857	0.942264
H	-3.675289	4.400469	0.439839
H	-3.846750	3.285380	1.793927
H	2.822638	1.794731	-0.936385
H	2.523544	-1.733213	1.511968

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	1.884094
Cl2	C13	1.720775
S3	P4	2.062114
S3	C8	1.837892
P4	O6	1.583435
P4	O5	1.632399
P4	O7	1.477469
O5	C11	1.367735
O6	C12	1.450332
C8	H19	1.089623
C8	C9	1.516597
C8	H20	1.091458
C9	H22	1.090839
C9	H21	1.094209
C9	C10	1.518495
C10	H23	1.091368
C10	H25	1.090462
C10	H24	1.091871
C11	C13	1.390350
C11	C14	1.384702
C12	H26	1.091523
C12	H27	1.089328
C12	C15	1.507802
C13	C16	1.385979
C14	C17	1.384592
C14	H28	1.082043
C15	H30	1.090957
C15	H29	1.089288
C15	H31	1.090158
C16	C18	1.386125
C16	H32	1.081564
C17	C18	1.386210
C17	H33	1.081254

Solvation input


CPCM Dielectric	-0.02048626Eh
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	-4428.06599820	Eh
Nuclear Repulsion	2244.18728973	Eh
Electronic Energy	-6672.25328793	Eh
One Electron Energy	-10601.10419633	Eh
Two Electron Energy	3928.85090840	Eh
Potential Energy	-8847.48759891	Eh
Kinetic Energy	4419.42160071	Eh
Virial Ratio	2.00195600
Dispersion correction	-0.017084361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.97402	69.86968	-1.10435
y	-10.10401	9.68428	-0.41973
z	-1.91292	2.51973	0.60681
μ [Debye]			3.37588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0659982	Eh
Final Single Point Energy	-4428.08308256
CPCM Dielectric	-0.02048626	Eh
Nuclear Repulsion	2244.18728973	Eh
Dispersion correction	-0.017084361	Eh

Report data

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