Etoxazole_CONF44_water

Title:	Etoxazole_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343045
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_CONF44_water
F	3.607578	-0.429395	-2.326384
F	3.570079	0.912196	2.166494
O	2.173124	-1.253801	1.268645
O	-2.290118	-2.225998	-0.943962
N	1.277920	-0.528146	-0.660507
C	-4.649496	1.804153	0.641652
C	-3.366953	0.993599	0.490186
C	0.234673	-1.356155	-0.054251
C	-1.034516	-0.564140	0.130623
C	-5.680693	0.987243	1.429127
C	-5.210261	2.125640	-0.748882
C	-4.416040	3.120416	1.380941
C	-3.417375	-0.244986	-0.153377
C	-2.276382	-1.019929	-0.332210
C	-2.135339	1.434856	0.959079
C	0.861926	-1.842059	1.270822
C	-0.996826	0.661640	0.775178
C	2.262954	-0.533554	0.137349
C	3.523757	0.191435	-0.065516
C	-3.495853	-2.698984	-1.532757
C	4.151719	0.235280	-1.307398
C	4.148772	0.891418	0.963456
C	-3.197802	-4.009473	-2.216927
C	5.329463	0.918447	-1.526805
C	5.322719	1.592928	0.788414
C	5.910094	1.597244	-0.467195
H	0.046754	-2.204084	-0.710676
H	-6.601433	1.560959	1.553605
H	-5.309049	0.734923	2.423968
H	-5.942067	0.056373	0.924157
H	-4.500559	2.711585	-1.335876
H	-6.130147	2.707511	-0.661438
H	-5.446252	1.223360	-1.314590
H	-4.035404	2.962973	2.391671
H	-5.358491	3.663164	1.469448
H	-3.714975	3.770384	0.854406
H	-4.369741	-0.603670	-0.520500
H	-2.038934	2.384538	1.465690
H	0.326162	-1.501111	2.156934
H	0.967227	-2.925316	1.316285
H	-0.049354	1.034419	1.148102
H	-4.264703	-2.835431	-0.765652
H	-3.873897	-1.968917	-2.255441
H	-2.840819	-4.759587	-1.510989
H	-2.453543	-3.890398	-3.004617
H	-4.109731	-4.390987	-2.675301
H	5.783776	0.913643	-2.508097
H	5.763353	2.128436	1.618064
H	6.831849	2.140167	-0.622797

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	1.332747
F2	C22	1.335147
O3	C18	1.344119
O3	C16	1.437113
O4	C14	1.352417
O4	C20	1.422741
N5	C8	1.463390
N5	C18	1.267634
C6	C10	1.533240
C6	C12	1.527612
C6	C11	1.533426
C6	C7	1.524748
C7	C13	1.396713
C7	C15	1.389763
C8	C9	1.507417
C8	H27	1.088665
C8	C16	1.544463
C9	C14	1.401495
C9	C17	1.385427
C10	H28	1.091974
C10	H29	1.091555
C10	H30	1.090793
C11	H31	1.091591
C11	H32	1.091976
C11	H33	1.090792
C12	H36	1.091416
C12	H34	1.091443
C12	H35	1.091157
C13	C14	1.390821
C13	H37	1.081866
C15	C17	1.388486
C15	H38	1.080669
C16	H40	1.089312
C16	H39	1.090176
C17	H41	1.084315
C18	C19	1.468464
C19	C21	1.392311
C19	C22	1.392625
C20	C23	1.508080
C20	H43	1.094617
C20	H42	1.094622
C21	C24	1.379108
C22	C25	1.378734
C23	H45	1.090209
C23	H44	1.090163
C23	H46	1.089621
C24	H47	1.081368
C24	C26	1.385883
C25	C26	1.386211
C25	H48	1.081317
C26	H49	1.081023

Solvation input


CPCM Dielectric	-0.03078584Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.08976251	Eh
Nuclear Repulsion	2307.85129383	Eh
Electronic Energy	-3526.94105635	Eh
One Electron Energy	-6251.50216626	Eh
Two Electron Energy	2724.56110992	Eh
Potential Energy	-2432.99878479	Eh
Kinetic Energy	1213.90902228	Eh
Virial Ratio	2.00426782
Dispersion correction	-0.022295326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.95671	54.53675	-0.41995
y	2.20339	-2.27593	-0.07255
z	-0.32899	0.53503	0.20604
μ [Debye]			1.20319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08976251	Eh
Final Single Point Energy	-1219.11205784
CPCM Dielectric	-0.03078584	Eh
Nuclear Repulsion	2307.85129383	Eh
Dispersion correction	-0.022295326	Eh

Report data

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