Etoxazole_CONF14_gas

Title:	Etoxazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343103
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_CONF14_gas
F	4.445580	-1.270949	-1.633642
F	1.894323	1.001584	1.565927
O	1.657824	-1.468305	-1.427579
O	-0.582146	-0.988778	0.427213
N	1.159540	0.715563	-1.236720
C	-5.076085	1.123868	0.604997
C	-3.736413	0.835306	-0.066223
C	0.067999	0.150745	-2.025456
C	-1.261310	0.352913	-1.345892
C	-6.208886	0.589308	-0.280799
C	-5.235908	2.639511	0.781689
C	-5.196627	0.470596	1.981719
C	-2.762907	0.037684	0.529894
C	-1.544271	-0.207130	-0.096482
C	-3.457040	1.378302	-1.315689
C	0.502023	-1.319398	-2.251126
C	-2.239371	1.139938	-1.930941
C	1.924526	-0.242833	-0.946872
C	3.109066	-0.139567	-0.082807
C	-0.745719	-1.562657	1.704397
C	4.339667	-0.670216	-0.451473
C	3.053528	0.505899	1.148052
C	0.485476	-2.384556	2.007291
C	5.463751	-0.575316	0.344227
C	4.153475	0.619685	1.976213
C	5.358416	0.075488	1.562563
H	0.022455	0.679045	-2.981689
H	-7.180038	0.786507	0.178159
H	-6.118632	-0.488024	-0.426556
H	-6.211188	1.055691	-1.266137
H	-5.211699	3.167511	-0.171512
H	-4.438615	3.048456	1.403691
H	-6.189719	2.871210	1.260256
H	-6.164498	0.714300	2.421898
H	-4.429486	0.825097	2.672186
H	-5.131486	-0.617433	1.927920
H	-2.955785	-0.395545	1.500012
H	-4.183848	2.002453	-1.819154
H	-0.245531	-2.054915	-1.957903
H	0.786353	-1.505181	-3.289345
H	-2.037972	1.589573	-2.896397
H	-0.879723	-0.779586	2.459917
H	-1.639226	-2.198551	1.728420
H	1.380774	-1.766217	2.026625
H	0.630875	-3.169137	1.266449
H	0.381745	-2.855033	2.984461
H	6.399674	-0.998191	0.007364
H	4.060068	1.126202	2.926457
H	6.228639	0.160482	2.198608

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	1.330271
F2	C22	1.328186
O3	C16	1.426982
O3	C18	1.343127
O4	C20	1.409714
O4	C14	1.345702
N5	C18	1.260055
N5	C8	1.460337
C6	C7	1.525951
C6	C11	1.534255
C6	C10	1.534154
C6	C12	1.528613
C7	C15	1.390705
C7	C13	1.392577
C8	H27	1.093415
C8	C16	1.549395
C8	C9	1.506566
C9	C14	1.398120
C9	C17	1.385025
C10	H28	1.092093
C10	H29	1.090887
C10	H30	1.090142
C11	H31	1.089937
C11	H33	1.092001
C11	H32	1.090779
C12	H35	1.091293
C12	H36	1.091304
C12	H34	1.090836
C13	H37	1.079823
C13	C14	1.391889
C15	C17	1.384944
C15	H38	1.082262
C16	H40	1.092363
C16	H39	1.088945
C17	H41	1.083900
C18	C19	1.469832
C19	C22	1.390944
C19	C21	1.389922
C20	C23	1.510994
C20	H42	1.096343
C20	H43	1.096947
C21	C24	1.380474
C22	C25	1.381550
C23	H44	1.088244
C23	H45	1.088832
C23	H46	1.089481
C24	C26	1.385274
C24	H47	1.080857
C25	C26	1.385330
C25	H48	1.080855
C26	H49	1.081233

Total SCF energy

	Value	Units
Total Energy	-1219.07642151	Eh
Nuclear Repulsion	2410.53412218	Eh
Electronic Energy	-3629.61054369	Eh
One Electron Energy	-6455.66154065	Eh
Two Electron Energy	2826.05099696	Eh
Potential Energy	-2433.05340062	Eh
Kinetic Energy	1213.97697911	Eh
Virial Ratio	2.00420061
Dispersion correction	-0.025468103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.43596	46.38402	-0.05194
y	1.30634	-1.83923	-0.53289
z	11.45312	-10.72614	0.72698
μ [Debye]			2.29490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07642151	Eh
Final Single Point Energy	-1219.10188961
Nuclear Repulsion	2410.53412218	Eh
Dispersion correction	-0.025468103	Eh

Report data

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