Etoxazole_CONF27_octanol

Title:	Etoxazole_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23F2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Etoxazole_CONF27_octanol
F	3.888165	2.010431	-0.992062
F	2.834905	-2.106942	0.989149
O	1.817232	-1.310038	-1.428825
O	-0.499876	-0.846404	0.559356
N	1.258705	0.829060	-1.048790
C	-5.098988	0.963346	0.568085
C	-3.738721	0.792344	-0.104434
C	0.180973	0.307264	-1.892679
C	-1.174143	0.457883	-1.251102
C	-4.908993	1.684894	1.908359
C	-5.733605	-0.410447	0.814363
C	-6.064318	1.786618	-0.283568
C	-2.751555	0.036272	0.536259
C	-1.489406	-0.136372	-0.018149
C	-3.425858	1.367756	-1.328473
C	0.617114	-1.142886	-2.197688
C	-2.159856	1.199142	-1.878703
C	2.065579	-0.122964	-0.857292
C	3.288739	-0.049352	-0.043101
C	-0.735086	-1.603897	1.739852
C	4.155938	1.036133	-0.122991
C	3.642118	-1.051693	0.856069
C	-1.480464	-2.894140	1.476047
C	5.302644	1.135302	0.637405
C	4.773008	-0.990878	1.642565
C	5.602029	0.113275	1.523779
H	0.159428	0.887945	-2.817902
H	-5.871477	1.828570	2.404607
H	-4.458688	2.669407	1.767423
H	-4.270391	1.123465	2.592030
H	-5.887563	-0.951385	-0.121458
H	-6.707970	-0.296704	1.294741
H	-5.123596	-1.038969	1.464835
H	-6.267090	1.318359	-1.248681
H	-5.694729	2.796735	-0.469248
H	-7.019774	1.884091	0.235212
H	-2.984531	-0.420000	1.489194
H	-4.151342	1.956718	-1.871542
H	-0.105273	-1.904274	-1.905157
H	0.862389	-1.283037	-3.251341
H	-1.935613	1.663836	-2.832274
H	0.259331	-1.824746	2.126451
H	-1.240674	-0.997977	2.497619
H	-0.958164	-3.502715	0.736638
H	-2.500381	-2.732130	1.126663
H	-1.536618	-3.470628	2.400473
H	5.948974	1.995778	0.532260
H	4.997603	-1.790629	2.335098
H	6.494515	0.177811	2.130465

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.332758
F2	C22	1.335235
O3	C18	1.340698
O3	C16	1.435052
O4	C20	1.422213
O4	C14	1.347897
N5	C18	1.262564
N5	C8	1.464898
C6	C7	1.527040
C6	C11	1.533199
C6	C10	1.533970
C6	C12	1.528055
C7	C13	1.398796
C7	C15	1.388256
C8	H27	1.092562
C8	C9	1.506866
C8	C16	1.544728
C9	C14	1.404529
C9	C17	1.383827
C10	H30	1.091064
C10	H28	1.092374
C10	H29	1.091743
C11	H31	1.091823
C11	H32	1.092286
C11	H33	1.090993
C12	H35	1.091517
C12	H36	1.091572
C12	H34	1.091708
C13	C14	1.389314
C13	H37	1.081918
C15	C17	1.390663
C15	H38	1.080799
C16	H40	1.090865
C16	H39	1.089555
C17	H41	1.084215
C18	C19	1.471206
C19	C21	1.391652
C19	C22	1.392146
C20	H43	1.094061
C20	H42	1.089540
C20	C23	1.513244
C21	C24	1.379482
C22	C25	1.378835
C23	H45	1.090205
C23	H46	1.090896
C23	H44	1.090819
C24	C26	1.385579
C24	H47	1.081303
C25	H48	1.081502
C25	C26	1.385835
C26	H49	1.081094

Solvation input


CPCM Dielectric	-0.02725694Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.09806553	Eh
Nuclear Repulsion	2384.28530951	Eh
Electronic Energy	-3603.38337504	Eh
One Electron Energy	-6404.54021200	Eh
Two Electron Energy	2801.15683696	Eh
Potential Energy	-2433.00650871	Eh
Kinetic Energy	1213.90844318	Eh
Virial Ratio	2.00427513
Dispersion correction	-0.024644647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.68707	51.58602	-0.10105
y	-1.90130	0.93404	-0.96726
z	9.79217	-8.93568	0.85649
μ [Debye]			3.29393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09806553	Eh
Final Single Point Energy	-1219.12271017
CPCM Dielectric	-0.02725694	Eh
Nuclear Repulsion	2384.28530951	Eh
Dispersion correction	-0.024644647	Eh

Report data

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