Fenoxycarb_CONF66_octanol

Title:	Fenoxycarb_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351305
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_CONF66_octanol
O	-2.421778	-1.951787	-0.814066
O	2.492319	0.314723	0.224063
O	-2.813585	2.069005	1.495146
O	-4.142715	1.972780	-0.327136
N	-3.689903	0.127121	0.909976
C	-3.593127	-1.236823	-1.172334
C	-4.381230	-0.803858	0.051502
C	-1.245893	-1.322404	-0.584890
C	1.290052	-0.275583	-0.072511
C	-0.928281	-0.026577	-0.979584
C	-0.278019	-2.083447	0.072007
C	0.339564	0.484682	-0.730597
C	0.977783	-1.567233	0.333350
C	3.664096	-0.349919	0.009309
C	-3.586967	1.433925	0.611076
C	3.838873	-1.271232	-1.017184
C	4.722298	-0.023832	0.849564
C	-2.614281	3.477001	1.326406
C	5.080146	-1.869978	-1.186401
C	5.958414	-0.622448	0.660812
C	6.143839	-1.552586	-0.353435
C	-1.552151	3.795052	0.298666
H	-3.378702	-0.391473	-1.828693
H	-4.204707	-1.933642	-1.747978
H	-5.327741	-0.375372	-0.282303
H	-4.629328	-1.679408	0.651273
H	-1.639519	0.607087	-1.491339
H	-0.519616	-3.090967	0.387496
H	0.578477	1.492284	-1.047299
H	1.703532	-2.175680	0.858755
H	-3.138623	-0.238319	1.670258
H	3.024753	-1.523799	-1.684726
H	4.574010	0.697691	1.643557
H	-2.303126	3.826696	2.310231
H	-3.558095	3.969940	1.086635
H	5.213485	-2.588445	-1.985098
H	6.778563	-0.363032	1.318040
H	7.107987	-2.023127	-0.494216
H	-1.381998	4.872714	0.286720
H	-0.604868	3.314058	0.544626
H	-1.845044	3.497516	-0.707711

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	1.353274
O1	C6	1.418305
O2	C9	1.371810
O2	C14	1.364159
O3	C15	1.335300
O3	C18	1.432008
O4	C15	1.216331
N5	H31	1.007713
N5	C7	1.442786
N5	C15	1.344498
C6	H23	1.091514
C6	H24	1.091308
C6	C7	1.518664
C7	H25	1.091288
C7	H26	1.089893
C8	C10	1.391340
C8	C11	1.395521
C9	C12	1.383657
C9	C13	1.389458
C10	C12	1.389536
C10	H27	1.081334
C11	C13	1.382684
C11	H28	1.083051
C12	H29	1.082886
C13	H30	1.083037
C14	C17	1.390019
C14	C16	1.390343
C16	C19	1.388485
C16	H32	1.082679
C17	C20	1.386345
C17	H33	1.083056
C18	H34	1.089502
C18	H35	1.091450
C18	C22	1.511796
C19	C21	1.387809
C19	H36	1.082539
C20	H37	1.082539
C20	C21	1.388609
C21	H38	1.082040
C22	H39	1.091078
C22	H41	1.089545
C22	H40	1.090503

Solvation input


CPCM Dielectric	-0.02894446Eh
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	-1015.02479274	Eh
Nuclear Repulsion	1748.42685874	Eh
Electronic Energy	-2763.45165147	Eh
One Electron Energy	-4855.09573161	Eh
Two Electron Energy	2091.64408013	Eh
Potential Energy	-2025.66025065	Eh
Kinetic Energy	1010.63545792	Eh
Virial Ratio	2.00434314
Dispersion correction	-0.019459080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49743	3.52390	0.02647
y	5.54456	-6.17185	-0.62729
z	-0.39806	0.96649	0.56843
μ [Debye]			2.15275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02479274	Eh
Final Single Point Energy	-1015.04425182
CPCM Dielectric	-0.02894446	Eh
Nuclear Repulsion	1748.42685874	Eh
Dispersion correction	-0.019459080	Eh

Report data

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