Fenthion_CONF4_octanol

Title:	Fenthion_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383438
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_CONF4_octanol
S	-4.501199	0.162281	-0.511745
S	2.208326	-0.974824	-1.577269
P	2.402987	-0.049548	0.090185
O	1.171169	-0.179522	1.125339
O	3.617980	-0.467792	1.029939
O	2.582075	1.532095	0.030446
C	-2.058316	1.185803	0.036426
C	-0.144169	-0.117372	0.706644
C	-2.811251	0.001647	-0.040900
C	-0.724613	1.106249	0.413529
C	-0.876412	-1.284285	0.622798
C	-2.212207	-1.218966	0.254952
C	-2.670542	2.516032	-0.278231
C	-5.118758	-1.525368	-0.445471
C	3.934032	-1.840641	1.278645
C	3.448072	2.146202	-0.930580
H	-0.142342	2.016265	0.490286
H	-0.419739	-2.239344	0.848643
H	-2.772090	-2.141929	0.199024
H	-3.512992	2.740118	0.380336
H	-1.942326	3.317721	-0.165532
H	-3.046634	2.554700	-1.303403
H	-6.171027	-1.469858	-0.721604
H	-5.053075	-1.947590	0.556367
H	-4.615967	-2.177653	-1.158159
H	4.004994	-2.406902	0.349199
H	3.187381	-2.300004	1.927423
H	4.899764	-1.854626	1.778395
H	4.493377	1.922653	-0.714456
H	3.288372	3.218824	-0.852768
H	3.209038	1.820580	-1.943407

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	C9	1.761653
S1	C14	1.798313
S2	P3	1.916881
P3	O6	1.592870
P3	O4	1.614253
P3	O5	1.591940
O4	C8	1.381768
O5	C15	1.430545
O6	C16	1.432009
C7	C9	1.405388
C7	C10	1.388272
C7	C13	1.497778
C8	C11	1.380180
C8	C10	1.385670
C9	C12	1.391502
C10	H17	1.083079
C11	H18	1.082448
C11	C12	1.387056
C12	H19	1.080952
C13	H21	1.088901
C13	H22	1.092666
C13	H20	1.092542
C14	H25	1.089127
C14	H23	1.089312
C14	H24	1.089158
C15	H28	1.087467
C15	H27	1.090603
C15	H26	1.090668
C16	H29	1.090572
C16	H30	1.087234
C16	H31	1.090406

Solvation input


CPCM Dielectric	-0.01988031Eh
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	-1753.71184299	Eh
Nuclear Repulsion	1535.58694867	Eh
Electronic Energy	-3289.29879166	Eh
One Electron Energy	-5466.78051260	Eh
Two Electron Energy	2177.48172094	Eh
Potential Energy	-3502.54279266	Eh
Kinetic Energy	1748.83094967	Eh
Virial Ratio	2.00279095
Dispersion correction	-0.013052639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43759	6.60023	0.16264
y	1.10306	-1.34857	-0.24551
z	0.18127	0.34998	0.53125
μ [Debye]			1.54392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.71184299	Eh
Final Single Point Energy	-1753.72489563
CPCM Dielectric	-0.01988031	Eh
Nuclear Repulsion	1535.58694867	Eh
Dispersion correction	-0.013052639	Eh

Report data

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