Etoxazole_CONF22_gas

Title:	Etoxazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343100
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_CONF22_gas
F	3.333150	1.420063	1.977115
F	3.997748	-0.924525	-2.012380
O	2.082623	-1.047239	1.325844
O	-2.032897	-2.317703	0.669993
N	1.406306	-0.474425	-0.735495
C	-4.791967	1.664147	-0.326260
C	-3.443611	0.952038	-0.306424
C	0.292642	-1.226582	-0.182643
C	-0.995982	-0.448766	-0.236982
C	-5.765304	0.885754	-1.221110
C	-4.682602	3.088628	-0.869764
C	-5.353615	1.738487	1.099540
C	-3.378068	-0.361590	0.166801
C	-2.178816	-1.054076	0.202226
C	-2.268822	1.543515	-0.742791
C	0.750682	-1.570353	1.259475
C	-1.065550	0.846678	-0.708150
C	2.301535	-0.440527	0.150987
C	3.607969	0.214903	-0.007521
C	-3.167058	-3.087433	1.010504
C	4.088851	1.129734	0.920752
C	4.410195	-0.038236	-1.113579
C	-3.914094	-3.610287	-0.202311
C	5.301937	1.771176	0.772161
C	5.631788	0.578956	-1.298425
C	6.068459	1.485752	-0.346561
H	0.170580	-2.141838	-0.771705
H	-6.735725	1.385064	-1.257999
H	-5.935516	-0.129278	-0.859591
H	-5.385996	0.812559	-2.241173
H	-4.017881	3.706965	-0.264565
H	-5.664686	3.563854	-0.862362
H	-4.320225	3.106573	-1.898706
H	-4.679042	2.286267	1.758812
H	-5.507144	0.750051	1.533695
H	-6.318295	2.250049	1.104930
H	-4.287209	-0.837289	0.509746
H	-2.265530	2.554963	-1.122575
H	0.146051	-1.086999	2.028021
H	0.784863	-2.641051	1.456745
H	-0.159816	1.319630	-1.062891
H	-2.775927	-3.922637	1.592494
H	-3.834621	-2.528642	1.675668
H	-4.326572	-2.809025	-0.814711
H	-4.740767	-4.244861	0.118704
H	-3.256992	-4.208883	-0.832321
H	5.630786	2.483178	1.515926
H	6.226019	0.347326	-2.171059
H	7.020807	1.980099	-0.479245

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	1.330894
F2	C22	1.327955
O3	C16	1.432522
O3	C18	1.340265
O4	C14	1.355305
O4	C20	1.412357
N5	C18	1.260331
N5	C8	1.453146
C6	C10	1.534287
C6	C12	1.534236
C6	C7	1.524978
C6	C11	1.528563
C7	C15	1.385782
C7	C13	1.397804
C8	C9	1.506155
C8	H27	1.095256
C8	C16	1.551671
C9	C14	1.399429
C9	C17	1.380222
C10	H28	1.091965
C10	H29	1.090852
C10	H30	1.090761
C11	H33	1.091037
C11	H32	1.091047
C11	H31	1.091082
C12	H34	1.090757
C12	H36	1.091940
C12	H35	1.090444
C13	H37	1.081868
C13	C14	1.385279
C15	H38	1.080404
C15	C17	1.390915
C16	H40	1.089256
C16	H39	1.090813
C17	H41	1.081609
C18	C19	1.470198
C19	C22	1.389608
C19	C21	1.389192
C20	H43	1.095596
C20	H42	1.090533
C20	C23	1.517353
C21	C24	1.380255
C22	C25	1.381081
C23	H44	1.089584
C23	H46	1.089501
C23	H45	1.090469
C24	C26	1.385843
C24	H47	1.080868
C25	C26	1.385282
C25	H48	1.080858
C26	H49	1.081180

Total SCF energy

	Value	Units
Total Energy	-1219.07771533	Eh
Nuclear Repulsion	2319.75327171	Eh
Electronic Energy	-3538.83098705	Eh
One Electron Energy	-6273.93875463	Eh
Two Electron Energy	2735.10776758	Eh
Potential Energy	-2433.05477289	Eh
Kinetic Energy	1213.97705756	Eh
Virial Ratio	2.00420161
Dispersion correction	-0.023223084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.79511	57.45806	-0.33705
y	1.37584	-1.60321	-0.22737
z	-0.97321	1.32239	0.34918
μ [Debye]			1.36224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07771533	Eh
Final Single Point Energy	-1219.10093842
Nuclear Repulsion	2319.75327171	Eh
Dispersion correction	-0.023223084	Eh

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