Profenofos_CONF178_octanol

Title:	Profenofos_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395523
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_CONF178_octanol
Br	4.472635	-0.428307	1.045848
Cl	0.634632	0.203775	-2.850238
S	-2.314473	-1.166396	0.873980
P	-2.518452	0.645576	-0.101710
O	-1.076745	1.082630	-0.702749
O	-2.650267	1.683796	1.093648
O	-3.543045	0.684907	-1.163988
C	-2.840805	-2.337523	-0.433495
C	-1.830649	-2.513942	-1.551015
C	-2.276311	-3.597012	-2.523265
C	0.157966	0.737177	-0.250661
C	-3.910782	1.860535	1.785696
C	1.086736	0.301742	-1.191654
C	0.535353	0.834018	1.079365
C	-4.711875	2.980810	1.173749
C	2.374133	-0.043390	-0.814755
C	1.818018	0.485982	1.471409
C	2.727291	0.046868	0.522304
H	-3.816145	-2.026530	-0.806753
H	-2.985949	-3.272640	0.111410
H	-1.704988	-1.572757	-2.089649
H	-0.856937	-2.768750	-1.127510
H	-2.373774	-4.564630	-2.027462
H	-3.239966	-3.357094	-2.975905
H	-1.553684	-3.712628	-3.331702
H	-4.476222	0.925149	1.790885
H	-3.640555	2.085435	2.816222
H	-0.159156	1.194215	1.826668
H	-4.144827	3.911966	1.153712
H	-5.033640	2.744889	0.159441
H	-5.605259	3.148052	1.777182
H	3.076886	-0.379177	-1.565475
H	2.087040	0.567016	2.515627

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	1.883113
Cl2	C13	1.721887
S3	C8	1.832500
S3	P4	2.068048
P4	O7	1.476405
P4	O6	1.588759
P4	O5	1.621969
O5	C11	1.359497
O6	C12	1.448815
C8	H20	1.091985
C8	H19	1.089645
C8	C9	1.516704
C9	C10	1.522145
C9	H22	1.091970
C9	H21	1.091671
C10	H25	1.090471
C10	H24	1.091364
C10	H23	1.091606
C11	C14	1.385918
C11	C13	1.392008
C12	H26	1.093022
C12	C15	1.507065
C12	H27	1.088846
C13	C16	1.385121
C14	C17	1.385661
C14	H28	1.081918
C15	H31	1.090979
C15	H29	1.090411
C15	H30	1.089960
C16	C18	1.385855
C16	H32	1.081756
C17	H33	1.081356
C17	C18	1.385785

Solvation input


CPCM Dielectric	-0.02170941Eh
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	-4428.06732280	Eh
Nuclear Repulsion	2245.28058715	Eh
Electronic Energy	-6673.34790996	Eh
One Electron Energy	-10602.61267478	Eh
Two Electron Energy	3929.26476482	Eh
Potential Energy	-8847.46725849	Eh
Kinetic Energy	4419.39993569	Eh
Virial Ratio	2.00196121
Dispersion correction	-0.017471589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.42884	72.09222	-0.33662
y	-3.35122	2.68520	-0.66602
z	-7.38765	9.13515	1.74751
μ [Debye]			4.82987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0673228	Eh
Final Single Point Energy	-4428.08479439
CPCM Dielectric	-0.02170941	Eh
Nuclear Repulsion	2245.28058715	Eh
Dispersion correction	-0.017471589	Eh

Report data

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