Profenofos_CONF716_octanol

Title:	Profenofos_CONF716_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395460
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_CONF716_octanol
Br	4.554508	1.240136	-0.389266
Cl	-0.209690	1.465468	2.372527
S	-3.871075	-1.215578	0.503775
P	-2.213314	-0.385337	-0.390802
O	-1.019507	-0.773171	0.656160
O	-2.402131	1.166275	-0.125950
O	-1.944464	-0.804486	-1.783799
C	-3.907046	-2.844258	-0.336050
C	-2.834788	-3.814182	0.122735
C	-2.948177	-5.135398	-0.622855
C	0.248424	-0.320122	0.405090
C	-2.393532	2.153013	-1.181937
C	0.757565	0.738446	1.149192
C	1.038186	-0.918445	-0.563574
C	-0.991806	2.614986	-1.489807
C	2.043976	1.205575	0.925359
C	2.324256	-0.462741	-0.799642
C	2.811558	0.603231	-0.059251
H	-3.874735	-2.677047	-1.412275
H	-4.901626	-3.227829	-0.100955
H	-1.843104	-3.390651	-0.046645
H	-2.926994	-3.977256	1.198509
H	-2.193319	-5.842484	-0.278002
H	-3.925563	-5.598186	-0.474570
H	-2.805046	-4.997820	-1.696080
H	-2.884292	1.756672	-2.072085
H	-3.002454	2.973379	-0.805929
H	0.654878	-1.758330	-1.126938
H	-0.372226	1.805382	-1.878297
H	-1.034274	3.393660	-2.252908
H	-0.505653	3.037311	-0.610263
H	2.422946	2.030972	1.513147
H	2.926357	-0.942670	-1.558890

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	1.884790
Cl2	C13	1.720666
S3	P4	2.058577
S3	C8	1.832812
P4	O6	1.585339
P4	O7	1.479326
P4	O5	1.634540
O5	C11	1.369649
O6	C12	1.445280
C8	H19	1.089616
C8	H20	1.091598
C8	C9	1.516896
C9	H21	1.091561
C9	H22	1.091964
C9	C10	1.521306
C10	H23	1.090277
C10	H25	1.091433
C10	H24	1.091533
C11	C13	1.390496
C11	C14	1.385649
C12	H27	1.088654
C12	H26	1.091006
C12	C15	1.507660
C13	C16	1.386782
C14	C17	1.384691
C14	H28	1.081532
C15	H31	1.090092
C15	H29	1.090992
C15	H30	1.091082
C16	H32	1.081847
C16	C18	1.386166
C17	C18	1.386340
C17	H33	1.081349

Solvation input


CPCM Dielectric	-0.01953830Eh
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	-4428.06666875	Eh
Nuclear Repulsion	2253.56194848	Eh
Electronic Energy	-6681.62861723	Eh
One Electron Energy	-10619.46801374	Eh
Two Electron Energy	3937.83939651	Eh
Potential Energy	-8847.48841290	Eh
Kinetic Energy	4419.42174415	Eh
Virial Ratio	2.00195612
Dispersion correction	-0.018205513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.81158	62.42306	-0.38852
y	-29.45866	29.21732	-0.24133
z	-10.11055	9.75637	-0.35418
μ [Debye]			1.47037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06666875	Eh
Final Single Point Energy	-4428.08487426
CPCM Dielectric	-0.0195383	Eh
Nuclear Repulsion	2253.56194848	Eh
Dispersion correction	-0.018205513	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License