Fenoxycarb_CONF245_octanol

Title:	Fenoxycarb_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351357
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF245_octanol
O	-1.540708	-0.016552	-0.867423
O	3.392429	-1.538783	1.035238
O	-4.687141	3.022481	0.604954
O	-5.603857	0.979816	0.864272
N	-4.025485	1.388543	-0.721873
C	-2.729918	-0.706214	-0.525496
C	-3.879478	0.029624	-1.180055
C	-0.360450	-0.448155	-0.377707
C	2.171409	-1.181143	0.520482
C	0.757124	0.325984	-0.696239
C	-0.197343	-1.589111	0.399723
C	2.013138	-0.032158	-0.247616
C	1.071279	-1.954878	0.838082
C	4.474808	-1.627202	0.208351
C	-4.831419	1.730435	0.299929
C	4.378822	-2.027547	-1.119688
C	5.713150	-1.337880	0.768697
C	-5.523173	3.560578	1.635683
C	5.533940	-2.126560	-1.883053
C	6.858550	-1.449386	-0.004709
C	6.776203	-1.838090	-1.335173
C	-5.128819	5.002391	1.836232
H	-2.705444	-1.738513	-0.892117
H	-2.864502	-0.734789	0.561679
H	-3.741377	0.040664	-2.262522
H	-4.798852	-0.521200	-0.987547
H	0.633127	1.220105	-1.294765
H	-1.036857	-2.214498	0.671470
H	2.864802	0.590012	-0.494082
H	1.192380	-2.846942	1.439884
H	-3.373927	2.076115	-1.067346
H	3.419407	-2.265908	-1.561383
H	5.775288	-1.029512	1.805011
H	-5.392358	2.995744	2.561170
H	-6.572400	3.485059	1.340737
H	5.456403	-2.436403	-2.917402
H	7.820266	-1.221732	0.437104
H	7.670942	-1.916747	-1.938426
H	-5.759839	5.441608	2.609243
H	-4.092143	5.095438	2.161609
H	-5.261542	5.589163	0.926665

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.348745
O1	C6	1.416604
O2	C9	1.372505
O2	C14	1.364956
O3	C15	1.335380
O3	C18	1.432096
O4	C15	1.215966
N5	C15	1.345548
N5	C7	1.441496
N5	H31	1.008283
C6	H24	1.095846
C6	H23	1.095742
C6	C7	1.513735
C7	H25	1.091297
C7	H26	1.088905
C8	C10	1.396326
C8	C11	1.390245
C9	C12	1.391111
C9	C13	1.381963
C10	C12	1.380978
C10	H27	1.083079
C11	C13	1.391167
C11	H28	1.081545
C12	H29	1.083131
C13	H30	1.082871
C14	C16	1.390387
C14	C17	1.389671
C16	C19	1.388102
C16	H32	1.082768
C17	C20	1.386554
C17	H33	1.083004
C18	C22	1.508164
C18	H34	1.092097
C18	H35	1.092508
C19	C21	1.388022
C19	H36	1.082540
C20	H37	1.082554
C20	C21	1.388527
C21	H38	1.081970
C22	H40	1.090516
C22	H39	1.090249
C22	H41	1.090518

Solvation input


CPCM Dielectric	-0.02980477Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02937264	Eh
Nuclear Repulsion	1631.52773979	Eh
Electronic Energy	-2646.55711243	Eh
One Electron Energy	-4621.08817297	Eh
Two Electron Energy	1974.53106054	Eh
Potential Energy	-2025.66668211	Eh
Kinetic Energy	1010.63730947	Eh
Virial Ratio	2.00434584
Dispersion correction	-0.015523448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43226	10.70411	0.27185
y	9.04632	-8.55070	0.49562
z	0.64595	-1.53847	-0.89252
μ [Debye]			2.68533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02937264	Eh
Final Single Point Energy	-1015.04489609
CPCM Dielectric	-0.02980477	Eh
Nuclear Repulsion	1631.52773979	Eh
Dispersion correction	-0.015523448	Eh

Report data

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