naftifine_CONF184_gas

Title:	naftifine_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436108
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_CONF184_gas
N	-1.561901	-1.030774	0.283819
C	-2.593340	-0.206858	-0.318440
C	-2.372377	1.262240	-0.053372
C	-2.111466	2.211291	-1.081912
C	-1.916181	3.575727	-0.725458
C	-0.248561	-0.765838	-0.272659
C	-2.409332	1.682668	1.252423
C	-1.909099	-2.431333	0.211674
C	-2.014975	1.870148	-2.454212
C	-1.977533	3.958574	0.630751
C	-2.216135	3.028833	1.601958
C	-1.650669	4.529215	-1.735278
C	0.834881	-1.381856	0.549292
C	-1.750159	2.813735	-3.406357
C	-1.568344	4.162573	-3.047112
C	1.794688	-2.160325	0.052407
C	2.914291	-2.766365	0.776670
C	3.125076	-2.590307	2.146435
C	3.819011	-3.562114	0.073347
C	4.195873	-3.190840	2.783142
C	4.893877	-4.164068	0.708535
C	5.086892	-3.981489	2.068245
H	-3.547582	-0.494883	0.132135
H	-2.706358	-0.414125	-1.393094
H	-0.097475	0.317936	-0.280483
H	-0.162310	-1.100180	-1.322444
H	-2.585604	0.950692	2.031056
H	-1.154362	-3.035201	0.714448
H	-1.999768	-2.805898	-0.821084
H	-2.862100	-2.604993	0.713629
H	-2.146779	0.843558	-2.764902
H	-1.828239	4.999767	0.889744
H	-2.258103	3.323280	2.642320
H	-1.507229	5.563568	-1.446772
H	0.806354	-1.131052	1.605525
H	-1.678330	2.521630	-4.445785
H	-1.361254	4.901418	-3.809792
H	1.763034	-2.383345	-1.011265
H	2.447022	-1.976382	2.725157
H	3.676503	-3.710714	-0.990583
H	4.339020	-3.040465	3.845295
H	5.581406	-4.775586	0.138934
H	5.924732	-4.448045	2.569109

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	1.450766
N1	C8	1.444755
N1	C2	1.451007
C2	H23	1.093871
C2	C3	1.509084
C2	H24	1.100279
C3	C7	1.372307
C3	C4	1.423611
C4	C9	1.417355
C4	C5	1.423686
C5	C10	1.410546
C5	C12	1.413992
C6	C13	1.492960
C6	H26	1.105112
C6	H25	1.094283
C7	H27	1.083111
C7	C11	1.404158
C8	H30	1.091021
C8	H29	1.102320
C8	H28	1.089526
C9	C14	1.366406
C9	H31	1.080642
C10	H32	1.083258
C10	C11	1.365501
C11	H33	1.082041
C12	C15	1.364592
C12	H34	1.083373
C13	C16	1.331968
C13	H35	1.085976
C14	H36	1.082079
C14	C15	1.407650
C15	H37	1.081878
C16	H38	1.087262
C16	C17	1.464702
C17	C18	1.397026
C17	C19	1.395134
C18	H39	1.082396
C18	C20	1.382983
C19	C21	1.386055
C19	H40	1.083669
C20	C22	1.389287
C20	H41	1.082254
C21	H42	1.082172
C21	C22	1.385425
C22	H43	1.081903

Total SCF energy

	Value	Units
Total Energy	-867.66130638	Eh
Nuclear Repulsion	1579.83625836	Eh
Electronic Energy	-2447.49756474	Eh
One Electron Energy	-4308.98304294	Eh
Two Electron Energy	1861.48547820	Eh
Potential Energy	-1731.31518645	Eh
Kinetic Energy	863.65388006	Eh
Virial Ratio	2.00464008
Dispersion correction	-0.017885819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27472	1.20082	-0.07391
y	-7.96136	7.91575	-0.04562
z	-0.31578	0.17082	-0.14496
μ [Debye]			0.42953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66130638	Eh
Final Single Point Energy	-867.6791922
Nuclear Repulsion	1579.83625836	Eh
Dispersion correction	-0.017885819	Eh

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