naftifine_CONF152_gas

Title:	naftifine_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436120
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_CONF152_gas
N	-1.910063	-1.350225	0.073182
C	-1.461868	0.010043	0.279214
C	-1.569566	0.866468	-0.960994
C	-1.524749	2.287650	-0.863851
C	-1.624310	3.067428	-2.047544
C	-1.325964	-2.290453	1.008768
C	-1.673169	0.286128	-2.197841
C	-3.352673	-1.441706	0.054618
C	-1.370232	2.969307	0.367336
C	-1.749826	2.422711	-3.298117
C	-1.765711	1.060966	-3.369280
C	-1.588908	4.476905	-1.955622
C	0.152080	-2.418465	0.829117
C	-1.332283	4.335282	0.424330
C	-1.447852	5.101831	-0.749405
C	1.028047	-2.381455	1.832000
C	2.481389	-2.538288	1.738135
C	3.207418	-2.828864	2.893264
C	3.182253	-2.397967	0.538647
C	4.582531	-2.995115	2.853570
C	4.555517	-2.560407	0.497267
C	5.263077	-2.862595	1.653575
H	-0.413115	-0.010162	0.592563
H	-2.013591	0.479828	1.110410
H	-1.786509	-3.265113	0.813582
H	-1.557846	-2.048200	2.060851
H	-1.688648	-0.793529	-2.266361
H	-3.765180	-0.767055	-0.695009
H	-3.813621	-1.187065	1.022078
H	-3.661135	-2.454453	-0.208110
H	-1.270924	2.407556	1.285946
H	-1.826605	3.024634	-4.195418
H	-1.853161	0.565403	-4.327407
H	-1.671715	5.058813	-2.865731
H	0.482274	-2.579783	-0.192879
H	-1.211185	4.830846	1.378630
H	-1.420200	6.181958	-0.693325
H	0.642873	-2.239029	2.838908
H	2.683647	-2.932859	3.836189
H	2.652941	-2.140787	-0.369938
H	5.122671	-3.225342	3.762550
H	5.080141	-2.441535	-0.441735
H	6.337344	-2.985848	1.618270

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	C2	1.446947
N1	C8	1.445627
N1	C6	1.449318
C2	H24	1.102716
C2	C3	1.511019
C2	H23	1.094751
C3	C4	1.425203
C3	C7	1.370153
C4	C5	1.420949
C4	C9	1.415752
C5	C12	1.412915
C5	C10	1.412568
C6	C13	1.494415
C6	H26	1.104235
C6	H25	1.095519
C7	H27	1.081940
C7	C11	1.407554
C8	H28	1.089613
C8	H30	1.090794
C8	H29	1.101496
C9	C14	1.367690
C9	H31	1.081328
C10	C11	1.363696
C10	H32	1.083215
C11	H33	1.082237
C12	C15	1.365792
C12	H34	1.083408
C13	C16	1.332089
C13	H35	1.086060
C14	H36	1.082098
C14	C15	1.406630
C15	H37	1.081935
C16	H38	1.087432
C16	C17	1.464790
C17	C18	1.394946
C17	C19	1.396306
C18	C20	1.385695
C18	H39	1.083632
C19	H40	1.082515
C19	C21	1.383457
C20	H41	1.082128
C20	C22	1.385890
C21	H42	1.082167
C21	C22	1.388887
C22	H43	1.081891

Total SCF energy

	Value	Units
Total Energy	-867.66286964	Eh
Nuclear Repulsion	1583.60087855	Eh
Electronic Energy	-2451.26374819	Eh
One Electron Energy	-4316.55409153	Eh
Two Electron Energy	1865.29034334	Eh
Potential Energy	-1731.31056217	Eh
Kinetic Energy	863.64769253	Eh
Virial Ratio	2.00464909
Dispersion correction	-0.017449828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67420	4.60160	-0.07260
y	-6.16506	6.03269	-0.13237
z	3.85143	-3.58277	0.26865
μ [Debye]			0.78330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66286964	Eh
Final Single Point Energy	-867.68031947
Nuclear Repulsion	1583.60087855	Eh
Dispersion correction	-0.017449828	Eh

Report data

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