naftifine_CONF157_gas

Title:	naftifine_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436117
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF157_gas
N	-2.011747	-1.374004	0.145621
C	-1.412258	-0.326206	-0.650989
C	-1.744421	1.064389	-0.163751
C	-1.449753	2.195880	-0.978802
C	-1.741540	3.497749	-0.491642
C	-1.266792	-2.617598	0.113937
C	-2.284693	1.261030	1.079474
C	-3.404055	-1.572546	-0.186436
C	-0.854507	2.084170	-2.258250
C	-2.316454	3.648474	0.790125
C	-2.578051	2.552327	1.557797
C	-1.442017	4.621998	-1.293024
C	0.088783	-2.472873	0.726480
C	-0.569738	3.191357	-3.009084
C	-0.867662	4.477620	-2.524051
C	1.214650	-2.880673	0.142726
C	2.571512	-2.788243	0.687087
C	2.910417	-1.923119	1.729345
C	3.578512	-3.581648	0.137310
C	4.205233	-1.870650	2.213998
C	4.875202	-3.532727	0.623101
C	5.194144	-2.676836	1.665560
H	-1.697438	-0.429669	-1.711521
H	-0.324383	-0.443586	-0.622784
H	-1.177844	-3.037709	-0.903302
H	-1.838324	-3.348788	0.695966
H	-2.482834	0.399935	1.703564
H	-3.858575	-2.281815	0.506786
H	-3.554185	-1.954312	-1.208776
H	-3.950260	-0.633331	-0.102588
H	-0.609285	1.108512	-2.654926
H	-2.538298	4.644512	1.153316
H	-3.011502	2.667070	2.542731
H	-1.672120	5.608999	-0.910085
H	0.106210	-2.018546	1.712551
H	-0.110891	3.078216	-3.982501
H	-0.638823	5.347194	-3.125753
H	1.139776	-3.349225	-0.835554
H	2.160127	-1.268043	2.153298
H	3.337884	-4.252774	-0.678645
H	4.448430	-1.188365	3.017954
H	5.637954	-4.162208	0.183807
H	6.206666	-2.630429	2.043825

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C6	1.449996
N1	C8	1.445061
N1	C2	1.446325
C2	H23	1.103069
C2	C3	1.510459
C2	H24	1.094553
C3	C4	1.425275
C3	C7	1.369734
C4	C5	1.420327
C4	C9	1.415551
C5	C10	1.412859
C5	C12	1.412750
C6	H26	1.095466
C6	H25	1.104165
C6	C13	1.494569
C7	H27	1.081773
C7	C11	1.407942
C8	H30	1.089723
C8	H29	1.101573
C8	H28	1.090966
C9	H31	1.081385
C9	C14	1.367738
C10	H32	1.083150
C10	C11	1.363558
C11	H33	1.082193
C12	C15	1.366073
C12	H34	1.083402
C13	H35	1.085842
C13	C16	1.332158
C14	C15	1.406587
C14	H36	1.082073
C15	H37	1.081930
C16	H38	1.087280
C16	C17	1.464905
C17	C19	1.394918
C17	C18	1.396280
C18	C20	1.383543
C18	H39	1.082495
C19	C21	1.385565
C19	H40	1.083556
C20	H41	1.082129
C20	C22	1.388764
C21	C22	1.385999
C21	H42	1.082135
C22	H43	1.081868

Total SCF energy

	Value	Units
Total Energy	-867.66286125	Eh
Nuclear Repulsion	1588.80845106	Eh
Electronic Energy	-2456.47131231	Eh
One Electron Energy	-4326.98348389	Eh
Two Electron Energy	1870.51217159	Eh
Potential Energy	-1731.31228946	Eh
Kinetic Energy	863.64942821	Eh
Virial Ratio	2.00464706
Dispersion correction	-0.017496757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15588	4.16236	0.00648
y	-7.70280	7.43093	-0.27188
z	-0.95442	0.79647	-0.15795
μ [Debye]			0.79938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66286125	Eh
Final Single Point Energy	-867.68035801
Nuclear Repulsion	1588.80845106	Eh
Dispersion correction	-0.017496757	Eh

Report data

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