Etoxazole_CONF32_water

Title:	Etoxazole_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343051
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_CONF32_water
F	4.518525	-0.791796	-1.849425
F	1.949757	0.627647	1.794290
O	1.717656	-1.028518	-1.682834
O	-0.450317	-0.936785	0.236716
N	1.275319	1.084554	-1.051641
C	-4.995627	0.896753	0.823132
C	-3.658909	0.874001	0.087999
C	0.169405	0.710519	-1.939539
C	-1.155252	0.739189	-1.221437
C	-4.763124	1.243493	2.298796
C	-5.651116	-0.486317	0.724767
C	-5.959237	1.926593	0.236242
C	-2.668659	-0.017557	0.511843
C	-1.437505	-0.094075	-0.126305
C	-3.377994	1.694591	-0.996553
C	0.600863	-0.655568	-2.504391
C	-2.141830	1.620203	-1.629295
C	2.013384	0.058931	-0.951209
C	3.180702	-0.078062	-0.070562
C	-0.607174	-1.827097	1.335140
C	4.406788	-0.530888	-0.544521
C	3.110556	0.209184	1.287882
C	-1.394896	-3.067928	0.975206
C	5.509497	-0.697800	0.265264
C	4.185449	0.053769	2.138936
C	5.384683	-0.403362	1.614981
H	0.107271	1.438823	-2.748625
H	-5.713524	1.262862	2.836252
H	-4.300455	2.226237	2.407164
H	-4.121296	0.515903	2.797435
H	-5.034058	-1.266981	1.172480
H	-5.837590	-0.763496	-0.314443
H	-6.610403	-0.488420	1.246550
H	-5.566289	2.942738	0.301928
H	-6.899302	1.905520	0.789883
H	-6.193648	1.722030	-0.809839
H	-2.878166	-0.662696	1.354554
H	-4.108075	2.400173	-1.366813
H	-0.160148	-1.432332	-2.448549
H	0.943003	-0.574303	-3.537422
H	-1.940633	2.272395	-2.471331
H	0.409206	-2.103931	1.615100
H	-1.044140	-1.309733	2.193632
H	-0.929392	-3.598052	0.143957
H	-2.428623	-2.849702	0.706905
H	-1.411789	-3.742515	1.831767
H	6.444588	-1.046131	-0.150953
H	4.083050	0.281222	3.191159
H	6.236811	-0.529448	2.268277

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	1.335415
F2	C22	1.333797
O3	C16	1.435714
O3	C18	1.343605
O4	C20	1.422601
O4	C14	1.347770
N5	C18	1.267568
N5	C8	1.466735
C6	C12	1.527598
C6	C10	1.533581
C6	C11	1.533696
C6	C7	1.525698
C7	C13	1.398254
C7	C15	1.388717
C8	C9	1.507053
C8	H27	1.090370
C8	C16	1.539937
C9	C14	1.404745
C9	C17	1.384150
C10	H29	1.091601
C10	H28	1.092014
C10	H30	1.090858
C11	H32	1.091585
C11	H33	1.092013
C11	H31	1.091166
C12	H34	1.091455
C12	H35	1.091185
C12	H36	1.091366
C13	C14	1.388823
C13	H37	1.081785
C15	C17	1.390682
C15	H38	1.080720
C16	H40	1.091246
C16	H39	1.088861
C17	H41	1.083909
C18	C19	1.468652
C19	C21	1.390315
C19	C22	1.390252
C20	H43	1.093441
C20	H42	1.089974
C20	C23	1.513182
C21	C24	1.378252
C22	C25	1.379798
C23	H46	1.090436
C23	H45	1.090046
C23	H44	1.090275
C24	H47	1.081187
C24	C26	1.387086
C25	C26	1.386239
C25	H48	1.081385
C26	H49	1.081118

Solvation input


CPCM Dielectric	-0.03247523Eh
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	-1219.08926848	Eh
Nuclear Repulsion	2404.56054127	Eh
Electronic Energy	-3623.64980975	Eh
One Electron Energy	-6445.35896867	Eh
Two Electron Energy	2821.70915892	Eh
Potential Energy	-2433.00573399	Eh
Kinetic Energy	1213.91646551	Eh
Virial Ratio	2.00426125
Dispersion correction	-0.025088651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.16064	50.03229	-0.12835
y	-3.23931	1.99574	-1.24357
z	10.35209	-9.48665	0.86543
μ [Debye]			3.86480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08926848	Eh
Final Single Point Energy	-1219.11435714
CPCM Dielectric	-0.03247523	Eh
Nuclear Repulsion	2404.56054127	Eh
Dispersion correction	-0.025088651	Eh

Report data

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