Fenoxycarb_CONF341_octanol

Title:	Fenoxycarb_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351319
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_CONF341_octanol
O	-2.142614	-0.488959	-0.383170
O	2.953131	-2.547712	-0.666502
O	-3.772931	3.105418	0.998457
O	-3.909864	2.188539	-1.054074
N	-4.298196	0.970200	0.830703
C	-3.183613	-1.165386	0.293553
C	-4.434833	-0.318341	0.200799
C	-0.909690	-1.036741	-0.400614
C	1.697898	-2.004203	-0.554184
C	0.076577	-0.314390	-1.075207
C	-0.576008	-2.248787	0.193872
C	1.368681	-0.795393	-1.159156
C	0.730249	-2.721836	0.122165
C	4.047897	-1.794166	-0.356265
C	-3.978186	2.089786	0.155319
C	4.031645	-0.803595	0.619472
C	5.221812	-2.090814	-1.038502
C	-3.514723	4.394937	0.432603
C	5.198874	-0.105010	0.896642
C	6.381494	-1.390058	-0.743901
C	6.376228	-0.389547	0.219024
C	-3.288565	5.355587	1.573029
H	-3.378600	-2.143793	-0.160267
H	-2.920180	-1.330796	1.344710
H	-4.727619	-0.183399	-0.839594
H	-5.243531	-0.866292	0.686438
H	-0.180453	0.626766	-1.545570
H	-1.309146	-2.843279	0.721753
H	2.114499	-0.226607	-1.700960
H	0.983652	-3.664609	0.590824
H	-4.270497	0.998116	1.838802
H	3.125104	-0.573232	1.164852
H	5.223494	-2.867185	-1.793790
H	-4.365752	4.712181	-0.174968
H	-2.636047	4.353094	-0.214846
H	5.182385	0.667621	1.654816
H	7.292599	-1.624572	-1.279430
H	7.281034	0.160981	0.440445
H	-4.157351	5.416584	2.229588
H	-2.420233	5.075801	2.170957
H	-3.106684	6.352220	1.170408

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	1.349248
O1	C6	1.413926
O2	C9	1.372453
O2	C14	1.364768
O3	C15	1.335859
O3	C18	1.431685
O4	C15	1.215340
N5	C15	1.346114
N5	H31	1.008866
N5	C7	1.440759
C6	H23	1.096017
C6	C7	1.513816
C6	H24	1.096216
C7	H26	1.090912
C7	H25	1.089197
C8	C11	1.390616
C8	C10	1.396277
C9	C13	1.381590
C9	C12	1.391257
C10	C12	1.381283
C10	H27	1.083088
C11	C13	1.391124
C11	H28	1.081467
C12	H29	1.083196
C13	H30	1.082901
C14	C16	1.390524
C14	C17	1.389793
C16	C19	1.388261
C16	H32	1.082739
C17	H33	1.083150
C17	C20	1.386619
C18	H35	1.092251
C18	H34	1.092720
C18	C22	1.508167
C19	C21	1.387908
C19	H36	1.082616
C20	H37	1.082544
C20	C21	1.388623
C21	H38	1.082027
C22	H41	1.090166
C22	H39	1.090678
C22	H40	1.090779

Solvation input


CPCM Dielectric	-0.03550418Eh
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	-1015.02863996	Eh
Nuclear Repulsion	1663.50772505	Eh
Electronic Energy	-2678.53636501	Eh
One Electron Energy	-4685.70218301	Eh
Two Electron Energy	2007.16581800	Eh
Potential Energy	-2025.66744357	Eh
Kinetic Energy	1010.63880361	Eh
Virial Ratio	2.00434363
Dispersion correction	-0.015782860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.49405	6.83992	-0.65413
y	11.46902	-11.59211	-0.12309
z	6.32750	-4.44272	1.88479
μ [Debye]			5.08071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02863996	Eh
Final Single Point Energy	-1015.04442282
CPCM Dielectric	-0.03550418	Eh
Nuclear Repulsion	1663.50772505	Eh
Dispersion correction	-0.015782860	Eh

Report data

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