Profenofos_CONF891_octanol

Title:	Profenofos_CONF891_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395368
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_CONF891_octanol
Br	4.685862	1.059647	-0.407099
Cl	-0.129173	2.006101	2.092304
S	-3.723798	-1.310813	0.690155
P	-2.142940	-0.375874	-0.225949
O	-0.965178	-0.539658	0.895499
O	-2.574793	1.145603	-0.107625
O	-1.728680	-0.852705	-1.564203
C	-3.221495	-3.067974	0.507207
C	-3.626404	-3.680888	-0.820280
C	-3.185513	-5.134883	-0.900634
C	0.317492	-0.181155	0.580689
C	-2.650216	2.027799	-1.252187
C	0.841202	1.003078	1.085917
C	1.111649	-0.999296	-0.205736
C	-1.307543	2.627157	-1.582594
C	2.145036	1.377874	0.801068
C	2.416240	-0.639883	-0.497694
C	2.918504	0.552417	0.000727
H	-3.716020	-3.573502	1.337945
H	-2.148500	-3.149700	0.684835
H	-4.710021	-3.611829	-0.937201
H	-3.183707	-3.114891	-1.640754
H	-2.101588	-5.227118	-0.814475
H	-3.633481	-5.735279	-0.106986
H	-3.478184	-5.577356	-1.853158
H	-3.068063	1.494702	-2.107685
H	-3.362200	2.798775	-0.961631
H	0.714438	-1.932353	-0.581499
H	-0.588943	1.868051	-1.892419
H	-1.426611	3.327759	-2.410059
H	-0.896028	3.177824	-0.737144
H	2.532640	2.304666	1.201783
H	3.020408	-1.292674	-1.112388

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	1.883390
Cl2	C13	1.720610
S3	P4	2.052430
S3	C8	1.836680
P4	O7	1.479832
P4	O6	1.585998
P4	O5	1.634501
O5	C11	1.368529
O6	C12	1.447059
C8	H20	1.090665
C8	H19	1.090981
C8	C9	1.517180
C9	H22	1.090647
C9	H21	1.092092
C9	C10	1.521494
C10	H23	1.091249
C10	H25	1.090294
C10	H24	1.091342
C11	C13	1.389941
C11	C14	1.385101
C12	H26	1.091176
C12	H27	1.088921
C12	C15	1.507040
C13	C16	1.386216
C14	C17	1.384332
C14	H28	1.081466
C15	H31	1.089663
C15	H29	1.090238
C15	H30	1.090742
C16	H32	1.081551
C16	C18	1.385705
C17	C18	1.386460
C17	H33	1.081205

Solvation input


CPCM Dielectric	-0.02012061Eh
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	-4428.06672318	Eh
Nuclear Repulsion	2238.25257457	Eh
Electronic Energy	-6666.31929774	Eh
One Electron Energy	-10588.86249905	Eh
Two Electron Energy	3922.54320130	Eh
Potential Energy	-8847.49576826	Eh
Kinetic Energy	4419.42904509	Eh
Virial Ratio	2.00195448
Dispersion correction	-0.017611102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.98102	65.58763	-0.39339
y	-29.31985	28.86373	-0.45612
z	-10.08490	9.95954	-0.12536
μ [Debye]			1.56381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06672318	Eh
Final Single Point Energy	-4428.08433428
CPCM Dielectric	-0.02012061	Eh
Nuclear Repulsion	2238.25257457	Eh
Dispersion correction	-0.017611102	Eh

Report data

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