Etoxazole_CONF11_octanol

Title:	Etoxazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343089
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_CONF11_octanol
F	3.701366	2.117623	-0.574538
F	2.772490	-2.309904	0.650397
O	1.837865	-1.167219	-1.673362
O	-0.573568	-1.224707	0.136168
N	1.180070	0.868052	-0.996336
C	-5.127889	0.727143	0.524184
C	-3.751750	0.614982	-0.124965
C	0.166173	0.454682	-1.966633
C	-1.205500	0.459482	-1.345193
C	-5.356924	2.173423	0.980602
C	-5.276979	-0.184723	1.741352
C	-6.200153	0.342202	-0.502292
C	-2.782377	-0.268252	0.344613
C	-1.527694	-0.355453	-0.255266
C	-3.434481	1.409346	-1.225638
C	0.684014	-0.904436	-2.486427
C	-2.182680	1.327316	-1.813646
C	2.007593	-0.081219	-0.905658
C	3.173474	-0.095369	-0.010799
C	-0.632557	-1.846802	1.412799
C	3.978249	1.030183	0.144258
C	3.525697	-1.211133	0.742267
C	-0.346494	-0.885121	2.545082
C	5.065021	1.061354	0.993579
C	4.602163	-1.226120	1.603912
C	5.369454	-0.077782	1.723078
H	0.151123	1.180702	-2.783012
H	-5.326867	2.879288	0.149192
H	-4.603878	2.485454	1.707184
H	-6.335846	2.272209	1.455427
H	-4.550676	0.047163	2.523320
H	-5.171351	-1.241024	1.484933
H	-6.270048	-0.058560	2.176798
H	-6.065192	-0.682938	-0.853557
H	-6.186099	0.996269	-1.375827
H	-7.196318	0.411786	-0.058908
H	-3.006975	-0.900766	1.191070
H	-4.157348	2.107682	-1.628661
H	-0.022666	-1.728051	-2.388177
H	1.005082	-0.846322	-3.527790
H	-1.951013	1.967602	-2.657668
H	-1.587961	-2.359527	1.557198
H	0.132189	-2.621402	1.377775
H	0.624359	-0.404180	2.416494
H	-0.325256	-1.433238	3.487978
H	-1.103392	-0.104808	2.635796
H	5.662249	1.959469	1.078084
H	4.829930	-2.117988	2.172478
H	6.216798	-0.070420	2.395215

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	1.332613
F2	C22	1.335312
O3	C16	1.435793
O3	C18	1.340736
O4	C20	1.421362
O4	C14	1.348770
N5	C18	1.262590
N5	C8	1.462989
C6	C7	1.525691
C6	C10	1.533786
C6	C12	1.533487
C6	C11	1.528144
C7	C15	1.393971
C7	C13	1.392943
C8	H27	1.092614
C8	C16	1.544522
C8	C9	1.505888
C9	C17	1.388332
C9	C14	1.398524
C10	H28	1.091051
C10	H30	1.092477
C10	H29	1.091954
C11	H32	1.092099
C11	H31	1.092136
C11	H33	1.091658
C12	H36	1.092601
C12	H34	1.092023
C12	H35	1.091359
C13	H37	1.080281
C13	C14	1.393445
C15	C17	1.385456
C15	H38	1.082884
C16	H40	1.091283
C16	H39	1.089675
C17	H41	1.084439
C18	C19	1.469779
C19	C21	1.392326
C19	C22	1.391438
C20	H43	1.089068
C20	C23	1.512854
C20	H42	1.093862
C21	C24	1.379634
C22	C25	1.378926
C23	H44	1.091052
C23	H45	1.090842
C23	H46	1.090877
C24	C26	1.386535
C24	H47	1.081865
C25	H48	1.081931
C25	C26	1.386224
C26	H49	1.081579

Solvation input


CPCM Dielectric	-0.02633893Eh
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	-1219.09724911	Eh
Nuclear Repulsion	2404.24476207	Eh
Electronic Energy	-3623.34201118	Eh
One Electron Energy	-6444.50865082	Eh
Two Electron Energy	2821.16663964	Eh
Potential Energy	-2433.01825339	Eh
Kinetic Energy	1213.92100428	Eh
Virial Ratio	2.00426407
Dispersion correction	-0.025450186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.58032	48.59675	0.01643
y	1.69155	-2.42252	-0.73097
z	11.60790	-10.70690	0.90100
μ [Debye]			2.94934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09724911	Eh
Final Single Point Energy	-1219.1226993
CPCM Dielectric	-0.02633893	Eh
Nuclear Repulsion	2404.24476207	Eh
Dispersion correction	-0.025450186	Eh

Report data

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