Profenofos_CONF823_octanol

Title:	Profenofos_CONF823_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395399
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_CONF823_octanol
Br	4.541575	-0.447569	-0.474032
Cl	0.220533	1.002630	2.622794
S	-2.366958	-1.077370	1.218165
P	-2.460707	0.357351	-0.257831
O	-1.181604	1.301621	0.097795
O	-3.632829	1.337090	0.168360
O	-2.507619	-0.151467	-1.646217
C	-3.261596	-2.460972	0.404019
C	-2.365537	-3.339396	-0.447571
C	-3.149877	-4.506637	-1.030445
C	0.104735	0.871849	-0.062848
C	-4.351582	2.128021	-0.811531
C	0.896314	0.707634	1.068069
C	0.645487	0.644221	-1.317621
C	-3.505257	3.215256	-1.425148
C	2.223115	0.324955	0.953781
C	1.968518	0.254148	-1.447338
C	2.745469	0.097220	-0.309864
H	-4.102634	-2.061220	-0.162717
H	-3.683455	-3.025522	1.237235
H	-1.924558	-2.749931	-1.252110
H	-1.538624	-3.713172	0.160105
H	-2.509303	-5.135173	-1.649977
H	-3.570504	-5.137931	-0.245544
H	-3.974994	-4.161362	-1.656155
H	-4.762998	1.466280	-1.575252
H	-5.184584	2.552261	-0.253954
H	0.042455	0.790130	-2.203517
H	-3.074748	3.868513	-0.666265
H	-2.701197	2.817050	-2.044941
H	-4.139086	3.825965	-2.069543
H	2.823708	0.207370	1.845595
H	2.373081	0.082706	-2.435507

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	1.884076
Cl2	C13	1.720719
S3	P4	2.060528
S3	C8	1.837815
P4	O5	1.629178
P4	O6	1.586000
P4	O7	1.479430
O5	C11	1.365715
O6	C12	1.449953
C8	H20	1.091298
C8	H19	1.090108
C8	C9	1.516495
C9	H21	1.090511
C9	H22	1.092137
C9	C10	1.522295
C10	H24	1.091572
C10	H23	1.090510
C10	H25	1.091580
C11	C14	1.385165
C11	C13	1.390157
C12	C15	1.508268
C12	H27	1.088469
C12	H26	1.091070
C13	C16	1.385607
C14	C17	1.385422
C14	H28	1.081549
C15	H29	1.089948
C15	H31	1.090848
C15	H30	1.090515
C16	C18	1.386187
C16	H32	1.081605
C17	C18	1.386408
C17	H33	1.081453

Solvation input


CPCM Dielectric	-0.01955977Eh
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	-4428.06730207	Eh
Nuclear Repulsion	2236.11692464	Eh
Electronic Energy	-6664.18422670	Eh
One Electron Energy	-10584.93399808	Eh
Two Electron Energy	3920.74977138	Eh
Potential Energy	-8847.48492283	Eh
Kinetic Energy	4419.41762077	Eh
Virial Ratio	2.00195720
Dispersion correction	-0.016356201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.79576	72.80096	-0.99480
y	-7.04255	6.98845	-0.05410
z	-11.10006	10.72009	-0.37998
μ [Debye]			2.71024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06730207	Eh
Final Single Point Energy	-4428.08365827
CPCM Dielectric	-0.01955977	Eh
Nuclear Repulsion	2236.11692464	Eh
Dispersion correction	-0.016356201	Eh

Report data

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