Profenofos_CONF111_octanol

Title:	Profenofos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395542
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_CONF111_octanol
Br	4.326255	-0.987585	0.248134
Cl	-0.136605	1.515343	2.274001
S	-2.675742	-0.488059	0.709609
P	-2.292961	0.686126	-0.955980
O	-1.030771	1.636053	-0.529485
O	-3.433502	1.769536	-1.090170
O	-2.068657	-0.077633	-2.199991
C	-2.436451	-2.167427	0.011395
C	-0.979669	-2.580335	-0.083702
C	-0.846304	-3.994573	-0.631286
C	0.199232	1.061664	-0.366758
C	-4.174760	2.408843	-0.028746
C	0.727944	0.918751	0.911646
C	0.935851	0.637552	-1.462066
C	-3.388566	3.479179	0.685957
C	1.963358	0.317695	1.100885
C	2.172590	0.039718	-1.288748
C	2.668643	-0.129660	-0.005032
H	-2.949366	-2.232054	-0.947412
H	-2.977075	-2.809994	0.709536
H	-0.436545	-1.888108	-0.729996
H	-0.517326	-2.515482	0.904109
H	-1.270352	-4.075190	-1.634095
H	0.202931	-4.286755	-0.693899
H	-1.353679	-4.723168	0.003902
H	-5.041390	2.838311	-0.528090
H	-4.539986	1.649637	0.666799
H	0.546188	0.779875	-2.460956
H	-2.980813	4.211546	-0.010966
H	-4.062598	4.004308	1.364001
H	-2.574519	3.073996	1.285511
H	2.352318	0.203920	2.104012
H	2.727141	-0.289408	-2.157159

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	1.883562
Cl2	C13	1.720284
S3	C8	1.834404
S3	P4	2.073504
P4	O5	1.636271
P4	O7	1.476890
P4	O6	1.578803
O5	C11	1.367227
O6	C12	1.443883
C8	H20	1.092047
C8	H19	1.089298
C8	C9	1.517152
C9	H22	1.092583
C9	H21	1.091722
C9	C10	1.522401
C10	H24	1.090956
C10	H25	1.091670
C10	H23	1.091761
C11	C13	1.390783
C11	C14	1.386426
C12	H27	1.092505
C12	H26	1.088501
C12	C15	1.508151
C13	C16	1.386841
C14	C17	1.384546
C14	H28	1.081607
C15	H29	1.090103
C15	H31	1.089179
C15	H30	1.090790
C16	H32	1.081896
C16	C18	1.385859
C17	H33	1.081660
C17	C18	1.386609

Solvation input


CPCM Dielectric	-0.02004128Eh
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	-4428.06467416	Eh
Nuclear Repulsion	2301.17187951	Eh
Electronic Energy	-6729.23655368	Eh
One Electron Energy	-10714.49555457	Eh
Two Electron Energy	3985.25900089	Eh
Potential Energy	-8847.47085487	Eh
Kinetic Energy	4419.40618071	Eh
Virial Ratio	2.00195920
Dispersion correction	-0.018980235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.54438	58.95172	-0.59265
y	0.71347	-0.77039	-0.05691
z	-6.68531	7.79288	1.10757
μ [Debye]			3.19619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06467416	Eh
Final Single Point Energy	-4428.0836544
CPCM Dielectric	-0.02004128	Eh
Nuclear Repulsion	2301.17187951	Eh
Dispersion correction	-0.018980235	Eh

Report data

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