Etoxazole_CONF2_gas

Title:	Etoxazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343102
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_CONF2_gas
F	4.723915	-1.608520	0.812367
F	2.534159	2.171133	-0.871362
O	2.035175	-1.084652	1.246195
O	-2.060406	-2.429551	0.387198
N	1.395812	-0.496356	-0.822318
C	-4.748357	1.707458	0.022723
C	-3.414722	0.974081	-0.077310
C	0.280479	-1.267281	-0.299972
C	-0.993415	-0.464159	-0.242438
C	-5.741993	1.096403	-0.973988
C	-4.610947	3.196615	-0.294129
C	-5.302759	1.573592	1.447472
C	-3.371629	-0.397332	0.191024
C	-2.185278	-1.108098	0.110621
C	-2.230908	1.603459	-0.428236
C	0.770273	-1.736550	1.095616
C	-1.040387	0.888923	-0.510696
C	2.269967	-0.454958	0.085862
C	3.560391	0.241910	-0.022096
C	-3.208291	-3.239351	0.533194
C	4.756222	-0.361869	0.350991
C	3.648943	1.534761	-0.526789
C	-3.909326	-3.520470	-0.782743
C	5.979593	0.265831	0.231172
C	4.851567	2.200998	-0.657734
C	6.015808	1.554181	-0.276564
H	0.119906	-2.128140	-0.955188
H	-6.707495	1.603034	-0.912970
H	-5.917301	0.037011	-0.782201
H	-5.377306	1.189834	-1.997825
H	-3.932936	3.700587	0.396470
H	-5.583166	3.684592	-0.209167
H	-4.249952	3.367757	-1.309481
H	-4.612966	1.999303	2.177447
H	-5.476917	0.533941	1.726984
H	-6.255336	2.099517	1.538554
H	-4.286917	-0.903534	0.468700
H	-2.210785	2.660587	-0.650057
H	0.119475	-1.427019	1.912873
H	0.919764	-2.815727	1.151662
H	-0.129357	1.397102	-0.795604
H	-2.840333	-4.171513	0.962950
H	-3.901879	-2.810830	1.265022
H	-4.304076	-2.616684	-1.245963
H	-4.744285	-4.202195	-0.617143
H	-3.228491	-3.990839	-1.491721
H	6.881268	-0.252476	0.525587
H	4.867790	3.208529	-1.048583
H	6.965357	2.061501	-0.376523

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	1.329681
F2	C22	1.329076
O3	C16	1.430951
O3	C18	1.340901
O4	C14	1.355849
O4	C20	1.412349
N5	C8	1.452976
N5	C18	1.261210
C6	C10	1.534319
C6	C12	1.534663
C6	C11	1.528681
C6	C7	1.525264
C7	C13	1.398082
C7	C15	1.385886
C8	H27	1.093696
C8	C9	1.507024
C8	C16	1.551701
C9	C14	1.399945
C9	C17	1.380217
C10	H28	1.092059
C10	H30	1.090857
C10	H29	1.090792
C11	H32	1.091123
C11	H33	1.091122
C11	H31	1.091152
C12	H36	1.091923
C12	H34	1.090829
C12	H35	1.090565
C13	H37	1.082172
C13	C14	1.385309
C15	H38	1.080337
C15	C17	1.390936
C16	H40	1.090922
C16	H39	1.089613
C17	H41	1.081385
C18	C19	1.470535
C19	C21	1.390595
C19	C22	1.390691
C20	H43	1.095567
C20	H42	1.090417
C20	C23	1.517290
C21	C24	1.380218
C22	C25	1.381059
C23	H46	1.089694
C23	H44	1.089601
C23	H45	1.090564
C24	C26	1.385263
C24	H47	1.080898
C25	H48	1.080807
C25	C26	1.385323
C26	H49	1.081207

Total SCF energy

	Value	Units
Total Energy	-1219.07773206	Eh
Nuclear Repulsion	2328.37821129	Eh
Electronic Energy	-3547.45594335	Eh
One Electron Energy	-6291.20591685	Eh
Two Electron Energy	2743.74997351	Eh
Potential Energy	-2433.04667812	Eh
Kinetic Energy	1213.96894607	Eh
Virial Ratio	2.00420833
Dispersion correction	-0.023576274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.22407	56.92385	-0.30021
y	1.44160	-1.65878	-0.21718
z	-0.22633	0.52122	0.29489
μ [Debye]			1.20368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07773206	Eh
Final Single Point Energy	-1219.10130833
Nuclear Repulsion	2328.37821129	Eh
Dispersion correction	-0.023576274	Eh

Report data

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