Fenoxycarb_CONF107_octanol

Title:	Fenoxycarb_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351415
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_CONF107_octanol
O	-2.595370	-1.954318	-0.842435
O	2.345346	0.156389	0.388508
O	-2.027326	2.344367	0.234494
O	-3.725781	1.382696	1.368054
N	-3.336064	0.905582	-0.814387
C	-3.795611	-1.478808	-0.253015
C	-4.274094	-0.188512	-0.900196
C	-1.400536	-1.421668	-0.480046
C	1.138013	-0.418538	0.083233
C	-0.417061	-1.382978	-1.466510
C	-1.094263	-0.964375	0.797982
C	0.844494	-0.884438	-1.191831
C	0.171128	-0.464065	1.073129
C	3.509472	-0.465830	0.041768
C	-3.079983	1.532249	0.348485
C	4.600155	0.355590	-0.217747
C	3.641745	-1.848953	-0.010411
C	-1.650763	3.119254	1.378262
C	5.826395	-0.210683	-0.531682
C	4.873709	-2.400225	-0.335218
C	5.969530	-1.590170	-0.598599
C	-2.466730	4.385087	1.503947
H	-4.542759	-2.253742	-0.429942
H	-3.705853	-1.369748	0.829524
H	-4.471567	-0.360833	-1.957925
H	-5.225728	0.091556	-0.444457
H	-0.648359	-1.736082	-2.463960
H	-1.820725	-0.987655	1.599079
H	1.586773	-0.850605	-1.979994
H	0.398889	-0.103896	2.068813
H	-2.681459	1.026075	-1.571863
H	4.485680	1.431579	-0.170661
H	2.801050	-2.497408	0.201144
H	-0.600211	3.357377	1.214510
H	-1.713198	2.515766	2.285225
H	6.672195	0.434417	-0.732519
H	4.973206	-3.477380	-0.378048
H	6.925390	-2.029312	-0.852094
H	-3.520369	4.178539	1.691492
H	-2.091111	4.972439	2.343125
H	-2.387282	5.000682	0.607268

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	1.357450
O1	C6	1.419191
O2	C14	1.364762
O2	C9	1.371637
O3	C18	1.431941
O3	C15	1.334397
O4	C15	1.216118
N5	H31	1.008363
N5	C7	1.443712
N5	C15	1.345571
C6	H24	1.091715
C6	H23	1.090897
C6	C7	1.520741
C7	H26	1.091670
C7	H25	1.089716
C8	C11	1.391501
C8	C10	1.393496
C9	C13	1.384498
C9	C12	1.388886
C10	C12	1.384020
C10	H27	1.083092
C11	C13	1.388247
C11	H28	1.081686
C12	H29	1.083201
C13	H30	1.083044
C14	C16	1.389845
C14	C17	1.390413
C16	C19	1.386681
C16	H32	1.083085
C17	C20	1.388213
C17	H33	1.082598
C18	H35	1.091182
C18	C22	1.511268
C18	H34	1.089576
C19	H36	1.082528
C19	C21	1.388506
C20	C21	1.387942
C20	H37	1.082588
C21	H38	1.082023
C22	H40	1.091005
C22	H39	1.089950
C22	H41	1.090551

Solvation input


CPCM Dielectric	-0.02894877Eh
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	-1015.02411688	Eh
Nuclear Repulsion	1766.91697871	Eh
Electronic Energy	-2781.94109560	Eh
One Electron Energy	-4892.24079506	Eh
Two Electron Energy	2110.29969946	Eh
Potential Energy	-2025.66662513	Eh
Kinetic Energy	1010.64250825	Eh
Virial Ratio	2.00433547
Dispersion correction	-0.019781947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35827	5.47359	0.11532
y	6.98214	-6.98618	-0.00404
z	1.77213	-2.71563	-0.94350
μ [Debye]			2.41606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02411688	Eh
Final Single Point Energy	-1015.04389883
CPCM Dielectric	-0.02894877	Eh
Nuclear Repulsion	1766.91697871	Eh
Dispersion correction	-0.019781947	Eh

Report data

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