Malathion_CONF630_octanol

Title:	Malathion_CONF630_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382624
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19O6PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Malathion_CONF630_octanol
S	-1.308844	-1.282799	0.049356
S	-2.162782	1.604839	1.692103
P	-2.542968	0.392458	0.249298
O	0.517322	1.414590	-0.902176
O	3.517494	-2.137584	1.255535
O	-3.972966	-0.329592	0.275185
O	-2.524517	0.990288	-1.230580
O	1.281208	-0.463147	-1.853156
O	3.002997	-0.017869	0.752325
C	0.347114	-0.557017	0.352057
C	1.284734	-1.691826	0.726800
C	0.787935	0.126525	-0.925760
C	2.688264	-1.173275	0.907337
C	0.832094	2.205864	-2.062122
C	4.913705	-1.831120	1.426755
C	2.292488	2.590727	-2.099348
C	5.649059	-1.791910	0.108090
C	-4.506512	-0.866687	1.488996
C	-3.011028	2.310311	-1.503474
H	0.259357	0.157350	1.172539
H	0.953763	-2.159656	1.656836
H	1.295674	-2.477357	-0.033282
H	0.530207	1.679607	-2.968876
H	0.205529	3.090875	-1.964298
H	5.029143	-0.897597	1.979240
H	5.291541	-2.637867	2.052825
H	2.588540	3.110016	-1.187474
H	2.457009	3.270240	-2.936524
H	2.946237	1.730488	-2.237939
H	5.531270	-2.726741	-0.440687
H	6.713600	-1.653141	0.301618
H	5.318977	-0.970786	-0.527602
H	-3.880251	-1.671203	1.878355
H	-5.487046	-1.268437	1.245887
H	-4.612597	-0.092923	2.249338
H	-4.085919	2.375637	-1.332183
H	-2.804581	2.502156	-2.553197
H	-2.501659	3.055068	-0.892434

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.090341
S1	C10	1.833190
S2	P3	1.922523
P3	O7	1.596177
P3	O6	1.602161
O4	C14	1.438983
O4	C12	1.316396
O5	C13	1.318619
O5	C15	1.439667
O6	C18	1.430552
O7	C19	1.433047
O8	C12	1.204614
O9	C13	1.207497
C10	H20	1.091427
C10	C12	1.514718
C10	C11	1.518998
C11	C13	1.507112
C11	H21	1.092416
C11	H22	1.093116
C14	C16	1.510714
C14	H24	1.088760
C14	H23	1.091002
C15	H26	1.088836
C15	C17	1.510351
C15	H25	1.090885
C16	H27	1.090331
C16	H28	1.090719
C16	H29	1.089315
C17	H31	1.090852
C17	H30	1.090385
C17	H32	1.089634
C18	H33	1.091352
C18	H35	1.089993
C18	H34	1.087176
C19	H36	1.090412
C19	H37	1.086896
C19	H38	1.089720

Solvation input


CPCM Dielectric	-0.03103408Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.85826905	Eh
Nuclear Repulsion	2106.32326188	Eh
Electronic Energy	-4088.18153092	Eh
One Electron Energy	-6920.22008014	Eh
Two Electron Energy	2832.03854921	Eh
Potential Energy	-3958.05689313	Eh
Kinetic Energy	1976.19862409	Eh
Virial Ratio	2.00286390
Dispersion correction	-0.018902747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66716	-17.88291	-0.21575
y	3.25658	-3.50306	-0.24648
z	-5.21030	5.47386	0.26357
μ [Debye]			1.06867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85826905	Eh
Final Single Point Energy	-1981.87717179
CPCM Dielectric	-0.03103408	Eh
Nuclear Repulsion	2106.32326188	Eh
Dispersion correction	-0.018902747	Eh

Report data

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