Malathion_CONF815_octanol

Title:	Malathion_CONF815_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382613
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_CONF815_octanol
S	-0.864484	0.635046	-0.466944
S	-2.737762	-0.892534	1.945992
P	-2.118675	-0.930080	0.127773
O	0.541277	2.936523	0.029983
O	2.557479	-1.846951	0.290446
O	-1.382775	-2.304840	-0.207599
O	-3.209667	-0.855062	-1.042369
O	1.962560	2.283131	1.627967
O	2.340795	0.182905	-0.626493
C	0.171338	0.825390	1.031268
C	1.047595	-0.381363	1.310912
C	1.008213	2.089694	0.920143
C	2.037300	-0.635993	0.206405
C	1.272986	4.151106	-0.224756
C	3.605172	-2.218837	-0.623145
C	2.436184	3.912619	-1.158291
C	3.069900	-2.689782	-1.954618
C	-0.798722	-2.596592	-1.481740
C	-4.228588	0.148220	-1.047716
H	-0.507789	0.969117	1.878751
H	1.609959	-0.209190	2.233968
H	0.445814	-1.268646	1.505519
H	0.540955	4.815371	-0.680707
H	1.593889	4.600972	0.715672
H	4.306156	-1.391749	-0.745440
H	4.130306	-3.026938	-0.115982
H	2.896334	4.871700	-1.399602
H	2.108087	3.457134	-2.093052
H	3.204380	3.280814	-0.713509
H	2.375377	-3.521732	-1.834598
H	3.904434	-3.043242	-2.562039
H	2.573463	-1.894035	-2.508876
H	-0.168900	-3.470974	-1.340341
H	-0.186755	-1.770244	-1.845808
H	-1.569064	-2.826532	-2.217608
H	-4.787799	0.146425	-0.111254
H	-4.901830	-0.093487	-1.866696
H	-3.806360	1.140446	-1.214252

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	C10	1.831338
S1	P3	2.091961
S2	P3	1.921093
P3	O7	1.601600
P3	O6	1.594988
O4	C12	1.314357
O4	C14	1.440660
O5	C15	1.438961
O5	C13	1.320632
O6	C18	1.431668
O7	C19	1.429966
O8	C12	1.203832
O9	C13	1.206823
C10	C11	1.517327
C10	H20	1.095490
C10	C12	1.520254
C11	H21	1.094500
C11	C13	1.504755
C11	H22	1.089625
C14	H24	1.090763
C14	C16	1.510428
C14	H23	1.088581
C15	H25	1.091059
C15	H26	1.089040
C15	C17	1.510340
C16	H27	1.090782
C16	H28	1.090363
C16	H29	1.089557
C17	H31	1.091028
C17	H32	1.089433
C17	H30	1.090370
C18	H34	1.090825
C18	H35	1.089863
C18	H33	1.086836
C19	H37	1.087385
C19	H36	1.090725
C19	H38	1.091111

Solvation input


CPCM Dielectric	-0.03033264Eh
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	-1981.85618365	Eh
Nuclear Repulsion	2145.07403703	Eh
Electronic Energy	-4126.93022068	Eh
One Electron Energy	-6997.05279137	Eh
Two Electron Energy	2870.12257068	Eh
Potential Energy	-3958.05660107	Eh
Kinetic Energy	1976.20041742	Eh
Virial Ratio	2.00286194
Dispersion correction	-0.020112604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.29419	-14.97355	0.32063
y	1.49440	-1.60652	-0.11212
z	-14.21123	12.23346	-1.97777
μ [Debye]			5.10070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85618365	Eh
Final Single Point Energy	-1981.87629625
CPCM Dielectric	-0.03033264	Eh
Nuclear Repulsion	2145.07403703	Eh
Dispersion correction	-0.020112604	Eh

Report data

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