Fenoxycarb_CONF289_octanol

Title:	Fenoxycarb_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351342
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_CONF289_octanol
O	-2.285668	-0.545631	0.332030
O	2.870839	-2.460224	0.381482
O	-3.663668	3.140173	-0.634993
O	-3.938002	1.991177	1.285622
N	-4.374225	1.054654	-0.743791
C	-3.311252	-1.148355	-0.431456
C	-4.557752	-0.299639	-0.284444
C	-1.041243	-1.062416	0.294555
C	1.592123	-1.961963	0.337830
C	-0.687351	-2.221766	-0.386072
C	-0.064794	-0.362063	1.005871
C	0.632793	-2.660940	-0.368790
C	1.240610	-0.810599	1.035117
C	3.915309	-1.651304	0.038526
C	-3.976776	2.050417	0.072770
C	3.800029	-0.616360	-0.883162
C	5.140916	-1.932392	0.630688
C	-3.226193	4.303057	0.077300
C	4.920779	0.140502	-1.197092
C	6.252460	-1.172119	0.300565
C	6.148912	-0.128367	-0.609451
C	-1.771642	4.221409	0.478838
H	-3.021622	-1.210600	-1.487018
H	-3.521858	-2.165160	-0.080939
H	-5.352801	-0.766671	-0.867293
H	-4.893300	-0.287704	0.751856
H	-1.415251	-2.797977	-0.941013
H	-0.340359	0.535948	1.545154
H	0.904438	-3.560093	-0.907690
H	1.981635	-0.259906	1.601570
H	-4.291592	1.200015	-1.738818
H	2.852843	-0.395710	-1.358844
H	5.219357	-2.741910	1.345905
H	-3.867139	4.485987	0.941496
H	-3.378961	5.123269	-0.623391
H	4.826998	0.946519	-1.913749
H	7.203758	-1.394551	0.766826
H	7.016547	0.467968	-0.859067
H	-1.468091	5.173847	0.915927
H	-1.589544	3.445206	1.221436
H	-1.131359	4.034202	-0.384057

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	1.347985
O1	C6	1.413510
O2	C9	1.373056
O2	C14	1.364877
O3	C18	1.432147
O3	C15	1.336613
O4	C15	1.214917
N5	H31	1.008978
N5	C7	1.441801
N5	C15	1.347695
C6	H24	1.095951
C6	C7	1.515155
C6	H23	1.096344
C7	H26	1.089336
C7	H25	1.090841
C8	C10	1.390174
C8	C11	1.396394
C9	C13	1.391190
C9	C12	1.381374
C10	C12	1.391385
C10	H27	1.081581
C11	C13	1.380623
C11	H28	1.083137
C12	H29	1.082904
C13	H30	1.083167
C14	C17	1.389884
C14	C16	1.390650
C16	H32	1.082645
C16	C19	1.388335
C17	H33	1.083055
C17	C20	1.386552
C18	H34	1.091380
C18	C22	1.511164
C18	H35	1.089520
C19	H36	1.082615
C19	C21	1.387776
C20	H37	1.082517
C20	C21	1.388621
C21	H38	1.081995
C22	H40	1.089542
C22	H39	1.091022
C22	H41	1.090686

Solvation input


CPCM Dielectric	-0.03475634Eh
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	-1015.02753023	Eh
Nuclear Repulsion	1693.50579059	Eh
Electronic Energy	-2708.53332082	Eh
One Electron Energy	-4745.73836339	Eh
Two Electron Energy	2037.20504257	Eh
Potential Energy	-2025.67263086	Eh
Kinetic Energy	1010.64510063	Eh
Virial Ratio	2.00433627
Dispersion correction	-0.016723097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27413	3.76180	-0.51234
y	9.56620	-9.52483	0.04137
z	-2.56033	0.68718	-1.87316
μ [Debye]			4.93719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02753023	Eh
Final Single Point Energy	-1015.04425333
CPCM Dielectric	-0.03475634	Eh
Nuclear Repulsion	1693.50579059	Eh
Dispersion correction	-0.016723097	Eh

Report data

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