Profenofos_CONF131_octanol

Title:	Profenofos_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395537
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_CONF131_octanol
Br	4.610376	0.883593	1.269305
Cl	0.263843	2.039389	-1.913415
S	-2.714651	-1.663869	0.919987
P	-2.196269	-0.212342	-0.461730
O	-0.732966	-0.577219	-1.059644
O	-1.829829	1.025018	0.458683
O	-3.162790	-0.058587	-1.566573
C	-3.715345	-2.793435	-0.116587
C	-2.905456	-3.612171	-1.103065
C	-3.800795	-4.566986	-1.878491
C	0.458647	-0.238616	-0.489425
C	-2.839741	1.817790	1.126825
C	1.060392	0.969146	-0.826157
C	1.101340	-1.109058	0.373161
C	-3.367997	2.911584	0.234053
C	2.300795	1.307729	-0.311296
C	2.341748	-0.783503	0.899017
C	2.928605	0.424011	0.553647
H	-4.490911	-2.208381	-0.609409
H	-4.209915	-3.440489	0.610698
H	-2.388509	-2.951273	-1.802192
H	-2.134211	-4.170549	-0.568172
H	-4.310555	-5.267171	-1.214346
H	-4.563626	-4.027662	-2.442671
H	-3.218696	-5.152668	-2.590644
H	-3.645270	1.171664	1.484374
H	-2.337470	2.230444	2.000102
H	0.639087	-2.054459	0.625933
H	-3.927083	2.515425	-0.612898
H	-4.043041	3.543040	0.812977
H	-2.562123	3.542314	-0.141783
H	2.755151	2.249793	-0.586858
H	2.831390	-1.476854	1.569118

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	1.884605
Cl2	C13	1.721058
S3	C8	1.830790
S3	P4	2.069974
P4	O5	1.622311
P4	O6	1.585086
P4	O7	1.475968
O5	C11	1.363724
O6	C12	1.447350
C8	C9	1.516373
C8	H20	1.091889
C8	H19	1.089341
C9	H21	1.092153
C9	C10	1.521377
C9	H22	1.092115
C10	H25	1.090424
C10	H24	1.091366
C10	H23	1.091422
C11	C14	1.383755
C11	C13	1.390746
C12	C15	1.507475
C12	H26	1.092793
C12	H27	1.088656
C13	C16	1.385034
C14	C17	1.386046
C14	H28	1.082291
C15	H30	1.090676
C15	H29	1.089424
C15	H31	1.090186
C16	C18	1.386805
C16	H32	1.081600
C17	C18	1.386280
C17	H33	1.081444

Solvation input


CPCM Dielectric	-0.02155851Eh
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	-4428.06674129	Eh
Nuclear Repulsion	2233.85758978	Eh
Electronic Energy	-6661.92433106	Eh
One Electron Energy	-10580.11270199	Eh
Two Electron Energy	3918.18837092	Eh
Potential Energy	-8847.48535230	Eh
Kinetic Energy	4419.41861101	Eh
Virial Ratio	2.00195685
Dispersion correction	-0.016704953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.73236	74.37569	-0.35667
y	-25.27396	24.50725	-0.76670
z	-12.06083	13.70410	1.64327
μ [Debye]			4.69744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06674129	Eh
Final Single Point Energy	-4428.08344624
CPCM Dielectric	-0.02155851	Eh
Nuclear Repulsion	2233.85758978	Eh
Dispersion correction	-0.016704953	Eh

Report data

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