Etoxazole_CONF40_water

Title:	Etoxazole_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343046
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_CONF40_water
F	3.997398	-0.434743	-2.253076
F	3.256278	0.851213	2.176996
O	2.129706	-1.466060	0.901621
O	-2.305374	-2.072145	-1.205693
N	1.315673	-0.277570	-0.824299
C	-4.688167	1.709738	0.881350
C	-3.389682	0.981362	0.548981
C	0.230695	-1.184810	-0.453874
C	-1.033400	-0.434093	-0.121836
C	-4.445110	2.974436	1.702766
C	-5.600876	0.781268	1.690562
C	-5.394982	2.107583	-0.419757
C	-3.444577	-0.206037	-0.185651
C	-2.292377	-0.911072	-0.513495
C	-2.141045	1.442551	0.947245
C	0.798070	-1.985641	0.740131
C	-0.989615	0.739256	0.612221
C	2.276406	-0.513169	-0.033634
C	3.572266	0.181176	-0.036308
C	-3.532758	-2.559257	-1.735301
C	4.388593	0.219717	-1.158636
C	4.032537	0.850650	1.090399
C	-3.232038	-3.802768	-2.533401
C	5.597730	0.883656	-1.177349
C	5.229533	1.533046	1.119539
C	6.008487	1.541395	-0.028180
H	0.046983	-1.849745	-1.296826
H	-5.398454	3.459044	1.919786
H	-3.825755	3.699231	1.171446
H	-3.965762	2.757633	2.659080
H	-5.127681	0.478546	2.626566
H	-5.861218	-0.123936	1.140154
H	-6.533972	1.291287	1.939408
H	-4.768244	2.764259	-1.026010
H	-6.321363	2.642500	-0.200013
H	-5.655655	1.240046	-1.027751
H	-4.409092	-0.582756	-0.499586
H	-2.041177	2.353409	1.520458
H	0.247272	-1.829505	1.667824
H	0.863478	-3.054645	0.542047
H	-0.030757	1.126469	0.936716
H	-4.232656	-2.785335	-0.924618
H	-3.997010	-1.799283	-2.371996
H	-2.556637	-3.593072	-3.363200
H	-4.158722	-4.196311	-2.950286
H	-2.789211	-4.581639	-1.912184
H	6.204684	0.882770	-2.072030
H	5.542843	2.049385	2.016387
H	6.950843	2.071046	-0.027358

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	1.333848
F2	C22	1.335392
O3	C18	1.343214
O3	C16	1.438505
O4	C14	1.351813
O4	C20	1.422756
N5	C8	1.462011
N5	C18	1.266359
C6	C11	1.532944
C6	C10	1.527502
C6	C12	1.533215
C6	C7	1.525472
C7	C13	1.397360
C7	C15	1.389390
C8	C9	1.507236
C8	H27	1.089246
C8	C16	1.545604
C9	C14	1.402116
C9	C17	1.384740
C10	H29	1.091435
C10	H30	1.091474
C10	H28	1.091241
C11	H33	1.092113
C11	H31	1.091631
C11	H32	1.090927
C12	H34	1.091589
C12	H35	1.092065
C12	H36	1.090976
C13	C14	1.390008
C13	H37	1.082017
C15	C17	1.390200
C15	H38	1.080837
C16	H40	1.089167
C16	H39	1.090124
C17	H41	1.083808
C18	C19	1.470162
C19	C21	1.388343
C19	C22	1.389069
C20	C23	1.507885
C20	H43	1.094747
C20	H42	1.094612
C21	C24	1.379557
C22	C25	1.378156
C23	H44	1.090278
C23	H46	1.090251
C23	H45	1.089685
C24	C26	1.386337
C24	H47	1.081133
C25	H48	1.081252
C25	C26	1.387119
C26	H49	1.081002

Solvation input


CPCM Dielectric	-0.02995662Eh
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	-1219.09067658	Eh
Nuclear Repulsion	2305.99012489	Eh
Electronic Energy	-3525.08080147	Eh
One Electron Energy	-6247.64402866	Eh
Two Electron Energy	2722.56322719	Eh
Potential Energy	-2433.00367193	Eh
Kinetic Energy	1213.91299534	Eh
Virial Ratio	2.00426528
Dispersion correction	-0.022455937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.57723	55.11393	-0.46330
y	1.71514	-1.99470	-0.27956
z	0.83837	-0.54325	0.29512
μ [Debye]			1.56666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09067658	Eh
Final Single Point Energy	-1219.11313252
CPCM Dielectric	-0.02995662	Eh
Nuclear Repulsion	2305.99012489	Eh
Dispersion correction	-0.022455937	Eh

Report data

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