Fenoxycarb_CONF269_octanol

Title:	Fenoxycarb_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351351
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_CONF269_octanol
O	-2.142088	-0.421030	-0.545804
O	2.921204	-1.799172	1.100204
O	-4.178096	2.816327	0.746739
O	-3.799088	2.172019	-1.379663
N	-4.618845	0.728715	0.178458
C	-3.254552	-1.264929	-0.320218
C	-4.509965	-0.468752	-0.616773
C	-0.918645	-0.823267	-0.143780
C	1.672488	-1.459632	0.642550
C	-0.589638	-2.134168	0.180960
C	0.060944	0.167636	-0.066952
C	0.709814	-2.448118	0.564262
C	1.346825	-0.144705	0.327755
C	4.025772	-1.447083	0.380247
C	-4.154282	1.920562	-0.245589
C	4.014116	-1.298294	-1.001899
C	5.205144	-1.278393	1.096346
C	-3.676860	4.129703	0.476645
C	5.192473	-0.970517	-1.658611
C	6.375013	-0.959344	0.424679
C	6.375419	-0.797534	-0.954400
C	-2.166500	4.188321	0.505817
H	-3.228019	-2.146936	-0.969671
H	-3.264426	-1.614392	0.718864
H	-4.554375	-0.203548	-1.671852
H	-5.369700	-1.109712	-0.417068
H	-1.320997	-2.929657	0.130061
H	-0.197925	1.191345	-0.308076
H	0.963907	-3.471669	0.809710
H	2.089533	0.640337	0.398474
H	-4.804718	0.619354	1.163630
H	3.103072	-1.437479	-1.569829
H	5.202280	-1.398378	2.172511
H	-4.094411	4.748283	1.270225
H	-4.069761	4.502513	-0.470563
H	5.179734	-0.854058	-2.734678
H	7.290253	-0.828236	0.987611
H	7.288751	-0.541404	-1.474792
H	-1.714775	3.615419	-0.303089
H	-1.846894	5.224992	0.393733
H	-1.772116	3.820943	1.453658

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	1.349159
O1	C6	1.414437
O2	C9	1.372598
O2	C14	1.364689
O3	C15	1.337040
O3	C18	1.431483
O4	C15	1.214709
N5	C15	1.347640
N5	H31	1.008500
N5	C7	1.441587
C6	H24	1.096318
C6	C7	1.515884
C6	H23	1.095641
C7	H25	1.088805
C7	H26	1.090805
C8	C11	1.395488
C8	C10	1.390023
C9	C12	1.382018
C9	C13	1.390750
C10	C12	1.390705
C10	H27	1.081795
C11	C13	1.380884
C11	H28	1.083113
C12	H29	1.082804
C13	H30	1.083008
C14	C16	1.390180
C14	C17	1.390026
C16	C19	1.388248
C16	H32	1.082552
C17	H33	1.082837
C17	C20	1.386190
C18	C22	1.511779
C18	H34	1.089385
C18	H35	1.091129
C19	C21	1.387515
C19	H36	1.082426
C20	H37	1.082472
C20	C21	1.388539
C21	H38	1.081936
C22	H41	1.090371
C22	H40	1.090595
C22	H39	1.089312

Solvation input


CPCM Dielectric	-0.03448040Eh
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	-1015.02704810	Eh
Nuclear Repulsion	1691.22403163	Eh
Electronic Energy	-2706.25107973	Eh
One Electron Energy	-4741.18524383	Eh
Two Electron Energy	2034.93416410	Eh
Potential Energy	-2025.68118349	Eh
Kinetic Energy	1010.65413539	Eh
Virial Ratio	2.00432681
Dispersion correction	-0.016928506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15224	4.34809	-0.80415
y	7.31352	-7.95925	-0.64573
z	-0.15228	1.14701	0.99474
μ [Debye]			3.64207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0270481	Eh
Final Single Point Energy	-1015.0439766
CPCM Dielectric	-0.0344804	Eh
Nuclear Repulsion	1691.22403163	Eh
Dispersion correction	-0.016928506	Eh

Report data

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