Fenoxycarb_CONF284_octanol

Title:	Fenoxycarb_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351345
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_CONF284_octanol
O	-1.925440	-0.069252	-0.707413
O	3.377822	-0.202763	0.745748
O	-4.838903	1.990730	1.219325
O	-4.328889	2.059337	-0.975480
N	-4.643249	0.088473	0.118713
C	-2.740474	-1.224598	-0.728199
C	-4.174571	-0.781095	-0.931409
C	-0.624445	-0.189582	-0.370068
C	2.071768	-0.237059	0.329481
C	0.028227	-1.402539	-0.170407
C	0.088023	0.998891	-0.216907
C	1.370328	-1.422802	0.187422
C	1.428651	0.975208	0.120706
C	4.309420	-1.018778	0.173399
C	-4.569133	1.431307	0.036075
C	4.248625	-1.425447	-1.154726
C	5.378136	-1.398136	0.976982
C	-4.810215	3.419797	1.309868
C	5.262170	-2.224050	-1.666548
C	6.388004	-2.187370	0.447853
C	6.333297	-2.610778	-0.873207
C	-3.405902	3.970181	1.407238
H	-2.449641	-1.900349	-1.540283
H	-2.651347	-1.776333	0.214805
H	-4.290107	-0.282784	-1.892498
H	-4.800645	-1.673264	-0.961932
H	-0.486975	-2.347056	-0.280310
H	-0.413707	1.946058	-0.371118
H	1.854760	-2.376650	0.355914
H	1.973590	1.903978	0.234756
H	-4.777652	-0.319685	1.031426
H	3.427914	-1.123663	-1.792959
H	5.417185	-1.072193	2.009073
H	-5.365759	3.643934	2.219578
H	-5.353671	3.866590	0.475586
H	5.210609	-2.540978	-2.700329
H	7.217515	-2.479597	1.079047
H	7.118367	-3.233893	-1.280751
H	-2.857296	3.517949	2.233409
H	-2.837972	3.821637	0.490787
H	-3.456107	5.043654	1.593312

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	1.349396
O1	C6	1.414050
O2	C14	1.364309
O2	C9	1.371215
O3	C15	1.336342
O3	C18	1.432220
O4	C15	1.214653
N5	C15	1.347414
N5	H31	1.008812
N5	C7	1.441723
C6	C7	1.514801
C6	H23	1.095766
C6	H24	1.096180
C7	H25	1.088740
C7	H26	1.090351
C8	C11	1.394108
C8	C10	1.391801
C9	C13	1.388084
C9	C12	1.384986
C10	H27	1.081492
C10	C12	1.389132
C11	C13	1.382688
C11	H28	1.082885
C12	H29	1.083000
C13	H30	1.082857
C14	C17	1.389896
C14	C16	1.390321
C16	C19	1.388165
C16	H32	1.082581
C17	H33	1.083040
C17	C20	1.386615
C18	C22	1.511456
C18	H34	1.089238
C18	H35	1.091327
C19	C21	1.387898
C19	H36	1.082499
C20	H37	1.082539
C20	C21	1.388332
C21	H38	1.081989
C22	H39	1.089973
C22	H41	1.090637
C22	H40	1.088344

Solvation input


CPCM Dielectric	-0.03456752Eh
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	-1015.02736938	Eh
Nuclear Repulsion	1680.44210386	Eh
Electronic Energy	-2695.46947324	Eh
One Electron Energy	-4719.57557811	Eh
Two Electron Energy	2024.10610487	Eh
Potential Energy	-2025.68153112	Eh
Kinetic Energy	1010.65416174	Eh
Virial Ratio	2.00432711
Dispersion correction	-0.016640367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38012	6.81140	-0.56872
y	2.49161	-4.18608	-1.69447
z	1.42002	-0.65306	0.76695
μ [Debye]			4.94371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02736938	Eh
Final Single Point Energy	-1015.04400974
CPCM Dielectric	-0.03456752	Eh
Nuclear Repulsion	1680.44210386	Eh
Dispersion correction	-0.016640367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License