Fenoxycarb_CONF160_octanol

Title:	Fenoxycarb_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351396
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_CONF160_octanol
O	-1.904315	-0.560800	0.908076
O	3.038794	-2.678989	-0.280935
O	-3.945857	3.624226	0.117242
O	-5.268437	1.987847	-0.698335
N	-3.013350	1.747963	-0.582290
C	-3.014640	-0.646189	0.030144
C	-2.968888	0.393877	-1.075850
C	-0.708697	-1.070677	0.534782
C	1.830176	-2.088969	-0.010590
C	0.341238	-0.889577	1.437621
C	-0.468472	-1.764970	-0.646951
C	1.598956	-1.398406	1.173816
C	0.801234	-2.262613	-0.916381
C	4.189761	-1.948708	-0.234344
C	-4.167798	2.413244	-0.402560
C	5.355479	-2.653042	0.044256
C	4.237201	-0.583831	-0.493259
C	-5.078567	4.462222	0.373614
C	6.571133	-1.987672	0.064943
C	5.462245	0.069558	-0.461034
C	6.631909	-0.622306	-0.181569
C	-5.799539	4.094736	1.650100
H	-3.112486	-1.649682	-0.395911
H	-3.892093	-0.477950	0.656121
H	-2.068305	0.282114	-1.681148
H	-3.812662	0.219911	-1.743747
H	0.161996	-0.355291	2.362588
H	-1.245025	-1.933531	-1.379940
H	2.392472	-1.261522	1.898238
H	0.978020	-2.800593	-1.839387
H	-2.154239	2.172932	-0.268495
H	5.305796	-3.716835	0.240244
H	3.337643	-0.028058	-0.724930
H	-5.758250	4.456748	-0.479956
H	-4.660520	5.464975	0.452630
H	7.475059	-2.541974	0.282561
H	5.497012	1.132484	-0.662908
H	7.581281	-0.103944	-0.159071
H	-6.583659	4.829465	1.838727
H	-6.272760	3.115444	1.592957
H	-5.124083	4.105002	2.505942

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	1.352341
O1	C6	1.418054
O2	C9	1.371848
O2	C14	1.363894
O3	C15	1.336387
O3	C18	1.432130
O4	C15	1.216492
N5	H31	1.008532
N5	C7	1.441918
N5	C15	1.344489
C6	H24	1.090906
C6	H23	1.094575
C6	C7	1.518899
C7	H25	1.090837
C7	H26	1.090094
C8	C10	1.396524
C8	C11	1.391490
C9	C12	1.390380
C9	C13	1.381786
C10	C12	1.382156
C10	H27	1.083122
C11	C13	1.390106
C11	H28	1.081074
C12	H29	1.083140
C13	H30	1.082874
C14	C16	1.390181
C14	C17	1.390028
C16	C19	1.385987
C16	H32	1.082837
C17	C20	1.388772
C17	H33	1.082478
C18	H35	1.089275
C18	H34	1.091137
C18	C22	1.511378
C19	H36	1.082447
C19	C21	1.388771
C20	C21	1.387404
C20	H37	1.082485
C21	H38	1.081902
C22	H41	1.090326
C22	H39	1.090986
C22	H40	1.089136

Solvation input


CPCM Dielectric	-0.03034026Eh
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	-1015.02628323	Eh
Nuclear Repulsion	1651.53228268	Eh
Electronic Energy	-2666.55856590	Eh
One Electron Energy	-4660.87927713	Eh
Two Electron Energy	1994.32071123	Eh
Potential Energy	-2025.66201174	Eh
Kinetic Energy	1010.63572851	Eh
Virial Ratio	2.00434435
Dispersion correction	-0.016393212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01865	11.62564	0.60698
y	10.54330	-9.81067	0.73263
z	1.99666	-2.03076	-0.03409
μ [Debye]			2.41983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02628323	Eh
Final Single Point Energy	-1015.04267644
CPCM Dielectric	-0.03034026	Eh
Nuclear Repulsion	1651.53228268	Eh
Dispersion correction	-0.016393212	Eh

Report data

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