Fenthion_CONF49_octanol

Title:	Fenthion_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383437
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF49_octanol
S	-4.420384	-0.443078	0.736777
S	2.220437	-0.049660	-2.194662
P	2.432145	0.188675	-0.308398
O	1.301928	1.038201	0.475215
O	2.442041	-1.137263	0.582030
O	3.729408	1.026766	0.059114
C	-2.225760	0.762138	-0.479591
C	-0.022452	0.653171	0.500024
C	-2.702751	-0.016870	0.584334
C	-0.869921	1.079021	-0.508108
C	-0.489934	-0.104287	1.559344
C	-1.835035	-0.432577	1.590250
C	-3.113962	1.249428	-1.581826
C	-4.566970	-1.746445	-0.514417
C	3.040655	-2.351557	0.122975
C	4.084938	1.356917	1.409351
H	-0.477093	1.684482	-1.315695
H	0.175040	-0.422039	2.351521
H	-2.216699	-1.025805	2.410903
H	-2.676949	2.111852	-2.083900
H	-3.263194	0.477356	-2.340155
H	-4.099641	1.529508	-1.210944
H	-3.892514	-2.572789	-0.298345
H	-4.377063	-1.368903	-1.517354
H	-5.591833	-2.114757	-0.474936
H	2.820866	-3.108623	0.872052
H	4.121826	-2.247051	0.026344
H	2.619701	-2.660870	-0.833790
H	3.489282	2.194749	1.770117
H	5.132565	1.647056	1.391187
H	3.967447	0.508479	2.083500

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	C14	1.812661
S1	C9	1.776276
S2	P3	1.913012
P3	O4	1.616519
P3	O6	1.587562
P3	O5	1.597207
O4	C8	1.379437
O5	C15	1.429538
O6	C16	1.434762
C7	C10	1.392669
C7	C9	1.402252
C7	C13	1.497089
C8	C11	1.383633
C8	C10	1.384154
C9	C12	1.391981
C10	H17	1.083094
C11	C12	1.384928
C11	H18	1.081989
C12	H19	1.082154
C13	H22	1.089753
C13	H20	1.089419
C13	H21	1.092441
C14	H23	1.088312
C14	H24	1.088341
C14	H25	1.089751
C15	H26	1.087461
C15	H28	1.090081
C15	H27	1.090500
C16	H30	1.087213
C16	H31	1.090013
C16	H29	1.089459

Solvation input


CPCM Dielectric	-0.01978306Eh
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	-1753.70787337	Eh
Nuclear Repulsion	1539.85594036	Eh
Electronic Energy	-3293.56381373	Eh
One Electron Energy	-5474.94534704	Eh
Two Electron Energy	2181.38153331	Eh
Potential Energy	-3502.53574389	Eh
Kinetic Energy	1748.82787052	Eh
Virial Ratio	2.00279044
Dispersion correction	-0.013883149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.73918	7.36228	0.62310
y	-5.40654	4.44098	-0.96556
z	1.36777	-0.17848	1.18929
μ [Debye]			4.20356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70787337	Eh
Final Single Point Energy	-1753.72175651
CPCM Dielectric	-0.01978306	Eh
Nuclear Repulsion	1539.85594036	Eh
Dispersion correction	-0.013883149	Eh

Report data

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