Fenoxycarb_CONF36_octanol

Title:	Fenoxycarb_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351316
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_CONF36_octanol
O	-2.470803	-0.527467	-1.566554
O	2.420734	-1.193143	0.865694
O	-3.488068	2.563383	0.872600
O	-2.366038	0.795372	1.701670
N	-4.229995	0.533331	0.420234
C	-3.628587	-1.242756	-1.178762
C	-4.111650	-0.888540	0.220806
C	-1.288290	-0.761846	-0.952904
C	1.218237	-1.045985	0.220336
C	-0.327116	0.239807	-1.083770
C	-0.980824	-1.909291	-0.232672
C	0.916256	0.105424	-0.497508
C	0.275846	-2.049422	0.345396
C	3.576434	-0.976459	0.171445
C	-3.277301	1.256101	1.042890
C	4.649973	-0.457670	0.883902
C	3.710864	-1.290375	-1.176438
C	-2.564099	3.479040	1.472670
C	5.861846	-0.251015	0.241820
C	4.926994	-1.069681	-1.806871
C	6.006085	-0.548094	-1.106592
C	-1.277833	3.610563	0.691087
H	-4.385588	-0.961955	-1.912482
H	-3.493028	-2.326024	-1.261762
H	-5.085163	-1.361443	0.363505
H	-3.456014	-1.295481	0.988134
H	-0.568283	1.139870	-1.635551
H	-1.696596	-2.711091	-0.110161
H	1.640617	0.904715	-0.594104
H	0.511026	-2.946326	0.904330
H	-4.896298	1.030151	-0.152124
H	4.533405	-0.217843	1.933486
H	2.882608	-1.705803	-1.736390
H	-2.369694	3.200395	2.509561
H	-3.097124	4.428622	1.482716
H	6.694946	0.155495	0.800618
H	5.028177	-1.313819	-2.856595
H	6.950506	-0.376989	-1.606023
H	-0.689715	4.426783	1.113360
H	-0.668058	2.709852	0.735878
H	-1.470540	3.851384	-0.354930

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	1.352715
O1	C6	1.415092
O2	C14	1.365495
O2	C9	1.372640
O3	C15	1.335068
O3	C18	1.432561
O4	C15	1.215180
N5	C15	1.348230
N5	H31	1.009150
N5	C7	1.440658
C6	H24	1.094867
C6	H23	1.090983
C6	C7	1.522370
C7	H26	1.088233
C7	H25	1.091663
C8	C11	1.389208
C8	C10	1.394378
C9	C13	1.382254
C9	C12	1.390049
C10	C12	1.381208
C10	H27	1.082930
C11	H28	1.081768
C11	C13	1.390330
C12	H29	1.083003
C13	H30	1.082660
C14	C16	1.388965
C14	C17	1.390469
C16	C19	1.386943
C16	H32	1.082927
C17	C20	1.387488
C17	H33	1.082652
C18	H34	1.091137
C18	H35	1.089001
C18	C22	1.510844
C19	H36	1.082387
C19	C21	1.388264
C20	C21	1.388121
C20	H37	1.082479
C21	H38	1.081961
C22	H39	1.091060
C22	H41	1.090542
C22	H40	1.088629

Solvation input


CPCM Dielectric	-0.03498844Eh
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	-1015.02420369	Eh
Nuclear Repulsion	1764.07625158	Eh
Electronic Energy	-2779.10045527	Eh
One Electron Energy	-4887.59313290	Eh
Two Electron Energy	2108.49267763	Eh
Potential Energy	-2025.69163749	Eh
Kinetic Energy	1010.66743380	Eh
Virial Ratio	2.00431078
Dispersion correction	-0.019524551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93737	2.44524	-1.49213
y	6.56129	-6.39864	0.16266
z	-1.36096	0.28325	-1.07771
μ [Debye]			4.69673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02420369	Eh
Final Single Point Energy	-1015.04372824
CPCM Dielectric	-0.03498844	Eh
Nuclear Repulsion	1764.07625158	Eh
Dispersion correction	-0.019524551	Eh

Report data

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