naftifine_CONF13_gas

Title:	naftifine_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436124
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_CONF13_gas
N	-3.155237	-1.508500	-0.015756
C	-2.995474	-0.070078	-0.156287
C	-1.771565	0.304704	-0.962557
C	-0.777573	1.210183	-0.496066
C	0.372646	1.440932	-1.298369
C	-2.258463	-2.081416	0.976828
C	-1.618563	-0.280480	-2.193866
C	-4.524488	-1.868217	0.272491
C	-0.842144	1.859541	0.760523
C	0.482129	0.818922	-2.560262
C	-0.499669	-0.019203	-3.003304
C	1.409203	2.268604	-0.810933
C	-0.815926	-1.891534	0.642070
C	0.172274	2.661408	1.201792
C	1.318969	2.864435	0.412700
C	0.050286	-1.269465	1.439778
C	1.451796	-0.965169	1.148243
C	2.204038	-0.270093	2.094385
C	2.067485	-1.298853	-0.060172
C	3.523687	0.076005	1.852219
C	3.384150	-0.956003	-0.304924
C	4.120921	-0.266776	0.649960
H	-3.005578	0.426401	0.824091
H	-3.875266	0.309101	-0.683646
H	-2.476906	-3.153721	1.026352
H	-2.456834	-1.676098	1.985751
H	-2.367124	-0.985771	-2.532530
H	-4.894414	-1.480571	1.235571
H	-4.624946	-2.954136	0.295759
H	-5.184877	-1.495089	-0.510969
H	-1.705605	1.722788	1.395340
H	1.360371	1.009637	-3.164921
H	-0.417010	-0.497303	-3.970751
H	2.290019	2.411144	-1.424679
H	-0.506043	-2.277649	-0.322714
H	0.095664	3.140673	2.169137
H	2.124592	3.486404	0.778856
H	-0.314671	-0.888370	2.390146
H	1.741002	0.012252	3.032380
H	1.508435	-1.815509	-0.828975
H	4.084119	0.618237	2.602577
H	3.839058	-1.223845	-1.249880
H	5.150764	0.002015	0.454860

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	C8	1.444760
N1	C6	1.455218
N1	C2	1.454074
C2	H23	1.098970
C2	H24	1.093580
C2	C3	1.512774
C3	C4	1.423210
C3	C7	1.371850
C4	C9	1.415928
C4	C5	1.421246
C5	C10	1.411119
C5	C12	1.413183
C6	C13	1.492994
C6	H26	1.105242
C6	H25	1.095449
C7	H27	1.082808
C7	C11	1.405482
C8	H30	1.090480
C8	H29	1.090804
C8	H28	1.102106
C9	H31	1.080398
C9	C14	1.366292
C10	H32	1.083187
C10	C11	1.364796
C11	H33	1.082297
C12	C15	1.363977
C12	H34	1.082977
C13	H35	1.084399
C13	C16	1.331777
C14	C15	1.406697
C14	H36	1.082276
C15	H37	1.081640
C16	H38	1.087026
C16	C17	1.463495
C17	C18	1.394340
C17	C19	1.396669
C18	C20	1.385605
C18	H39	1.083492
C19	C21	1.382410
C19	H40	1.081910
C20	H41	1.082191
C20	C22	1.385501
C21	C22	1.389125
C21	H42	1.082415
C22	H43	1.082076

Total SCF energy

	Value	Units
Total Energy	-867.65571338	Eh
Nuclear Repulsion	1775.30589433	Eh
Electronic Energy	-2642.96160771	Eh
One Electron Energy	-4700.50755179	Eh
Two Electron Energy	2057.54594408	Eh
Potential Energy	-1731.33937784	Eh
Kinetic Energy	863.68366447	Eh
Virial Ratio	2.00459896
Dispersion correction	-0.026093916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02854	8.81732	-0.21122
y	-5.04109	5.07039	0.02930
z	3.38421	-3.21273	0.17149
μ [Debye]			0.69554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65571338	Eh
Final Single Point Energy	-867.68180729
Nuclear Repulsion	1775.30589433	Eh
Dispersion correction	-0.026093916	Eh

Report data

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