Malathion_CONF913_octanol

Title:	Malathion_CONF913_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382604
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_CONF913_octanol
S	-0.645573	0.686538	-0.704043
S	-2.894592	-0.696641	1.464357
P	-1.940621	-0.862898	-0.200992
O	0.825481	2.936527	-0.301784
O	2.159589	-1.867204	0.626032
O	-1.009425	-2.151932	-0.371440
O	-2.822305	-0.941749	-1.536062
O	1.656063	2.655705	1.755568
O	2.562615	0.193534	-0.148656
C	0.091272	1.057534	0.934384
C	0.874443	-0.112325	1.511175
C	0.962366	2.299774	0.838327
C	1.951295	-0.565467	0.564107
C	1.614422	4.117051	-0.544843
C	3.151998	-2.445473	-0.241505
C	3.012523	3.771617	-0.998613
C	2.609196	-2.682030	-1.631858
C	-1.404534	-3.430406	0.140281
C	-3.981762	-0.121570	-1.702259
H	-0.727328	1.300153	1.619210
H	1.350306	0.204472	2.444581
H	0.208866	-0.929113	1.783772
H	1.072649	4.643985	-1.328290
H	1.622786	4.751038	0.342544
H	4.046305	-1.821001	-0.261057
H	3.414785	-3.388654	0.234946
H	3.523944	4.691260	-1.285826
H	2.996948	3.115384	-1.869064
H	3.600518	3.298082	-0.213307
H	2.345456	-1.753501	-2.137487
H	1.731334	-3.328504	-1.612973
H	3.373849	-3.178544	-2.230597
H	-0.555530	-4.094647	-0.001171
H	-2.263103	-3.824176	-0.404351
H	-1.643383	-3.375744	1.202469
H	-3.730133	0.939628	-1.664933
H	-4.730610	-0.341886	-0.941456
H	-4.388200	-0.354527	-2.683421

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	1.834400
S1	P3	2.081096
S2	P3	1.926419
P3	O6	1.599308
P3	O7	1.601873
O4	C12	1.313029
O4	C14	1.440535
O5	C15	1.439407
O5	C13	1.319750
O6	C18	1.432643
O7	C19	1.429915
O8	C12	1.203841
O9	C13	1.207405
C10	C11	1.521386
C10	H20	1.094512
C10	C12	1.520260
C11	H22	1.088322
C11	C13	1.503957
C11	H21	1.094556
C14	H23	1.088562
C14	C16	1.509940
C14	H24	1.090626
C15	H25	1.090932
C15	H26	1.088877
C15	C17	1.511183
C16	H29	1.089348
C16	H27	1.090773
C16	H28	1.090215
C17	H32	1.090738
C17	H30	1.089672
C17	H31	1.090379
C18	H33	1.087213
C18	H35	1.090083
C18	H34	1.090330
C19	H38	1.087262
C19	H36	1.091261
C19	H37	1.090015

Solvation input


CPCM Dielectric	-0.02965915Eh
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	-1981.85542834	Eh
Nuclear Repulsion	2154.48120491	Eh
Electronic Energy	-4136.33663326	Eh
One Electron Energy	-7016.40722914	Eh
Two Electron Energy	2880.07059588	Eh
Potential Energy	-3958.06523962	Eh
Kinetic Energy	1976.20981128	Eh
Virial Ratio	2.00285679
Dispersion correction	-0.019991987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52477	-12.82864	-0.30387
y	-2.72483	1.70025	-1.02458
z	-8.07952	6.98813	-1.09139
μ [Debye]			3.88258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85542834	Eh
Final Single Point Energy	-1981.87542033
CPCM Dielectric	-0.02965915	Eh
Nuclear Repulsion	2154.48120491	Eh
Dispersion correction	-0.019991987	Eh

Report data

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