Fenoxycarb_CONF112_octanol

Title:	Fenoxycarb_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351410
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_CONF112_octanol
O	-2.511905	-1.867185	-0.880397
O	2.503723	0.104839	0.264663
O	-2.290642	2.539293	0.320223
O	-3.866010	1.395519	1.463411
N	-3.426779	0.952408	-0.715966
C	-3.698672	-1.472810	-0.211458
C	-4.284203	-0.204943	-0.808109
C	-1.306726	-1.358638	-0.531646
C	1.275676	-0.439622	-0.011409
C	-0.996896	-0.794159	0.702090
C	-0.305071	-1.460997	-1.496732
C	0.291603	-0.342559	0.956508
C	0.975858	-1.003691	-1.245123
C	3.646109	-0.580991	-0.027239
C	-3.243334	1.612577	0.440621
C	4.763630	0.182469	-0.342675
C	3.734366	-1.967286	0.031813
C	-2.012322	3.370506	1.453206
C	5.974407	-0.444632	-0.593577
C	4.951789	-2.580749	-0.230551
C	6.075541	-1.828396	-0.543075
C	-2.954664	4.547388	1.541157
H	-4.410070	-2.286247	-0.363104
H	-3.553831	-1.379459	0.866581
H	-4.498989	-0.366484	-1.864566
H	-5.240624	-0.004978	-0.320896
H	-1.732772	-0.694892	1.487901
H	-0.537484	-1.895205	-2.461425
H	0.520708	0.097618	1.919206
H	1.727939	-1.080945	-2.020561
H	-2.807344	1.150373	-1.486849
H	4.682794	1.261491	-0.385626
H	2.872323	-2.570767	0.286257
H	-0.989824	3.713123	1.297995
H	-2.025597	2.781877	2.371297
H	6.841348	0.155884	-0.837498
H	5.018123	-3.660205	-0.182755
H	7.020253	-2.315422	-0.745549
H	-2.920173	5.152982	0.635101
H	-3.985575	4.238936	1.713788
H	-2.656553	5.183505	2.375984

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	1.353774
O1	C6	1.418248
O2	C14	1.364044
O2	C9	1.371405
O3	C18	1.432490
O3	C15	1.334511
O4	C15	1.216938
N5	H31	1.008539
N5	C7	1.443304
N5	C15	1.344310
C6	H23	1.091221
C6	H24	1.091724
C6	C7	1.518659
C7	H25	1.090105
C7	H26	1.091835
C8	C10	1.391667
C8	C11	1.394697
C9	C12	1.383721
C9	C13	1.389286
C10	C12	1.388849
C10	H27	1.081141
C11	C13	1.383190
C11	H28	1.083137
C12	H29	1.083066
C13	H30	1.083004
C14	C16	1.389685
C14	C17	1.390356
C16	C19	1.386430
C16	H32	1.082898
C17	C20	1.388269
C17	H33	1.082612
C18	H35	1.090666
C18	C22	1.510230
C18	H34	1.089486
C19	H36	1.082453
C19	C21	1.388374
C20	C21	1.387993
C20	H37	1.082548
C21	H38	1.081975
C22	H41	1.091078
C22	H40	1.089826
C22	H39	1.090354

Solvation input


CPCM Dielectric	-0.02899093Eh
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	-1015.02478704	Eh
Nuclear Repulsion	1743.44943960	Eh
Electronic Energy	-2758.47422664	Eh
One Electron Energy	-4845.25351534	Eh
Two Electron Energy	2086.77928870	Eh
Potential Energy	-2025.67018838	Eh
Kinetic Energy	1010.64540135	Eh
Virial Ratio	2.00433326
Dispersion correction	-0.018922081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45748	6.46971	0.01224
y	7.15175	-7.11646	0.03529
z	2.15995	-3.07309	-0.91313
μ [Debye]			2.32294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02478704	Eh
Final Single Point Energy	-1015.04370912
CPCM Dielectric	-0.02899093	Eh
Nuclear Repulsion	1743.4494396	Eh
Dispersion correction	-0.018922081	Eh

Report data

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