naftifine_CONF34_gas

Title:	naftifine_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436100
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_CONF34_gas
N	-2.261582	-0.468645	1.077363
C	-1.418961	0.636524	1.497136
C	-0.764408	1.379797	0.362251
C	-1.528904	2.021460	-0.654268
C	-0.853316	2.729319	-1.684586
C	-1.621021	-1.403007	0.166551
C	0.602947	1.466603	0.323738
C	-2.901752	-1.101533	2.204216
C	-2.944197	1.992096	-0.678008
C	0.559038	2.782495	-1.683810
C	1.272233	2.166232	-0.697698
C	-1.605869	3.375428	-2.691185
C	-0.355994	-2.032943	0.674250
C	-3.643550	2.632977	-1.663279
C	-2.970913	3.331756	-2.683143
C	0.818882	-1.875490	0.066261
C	2.118190	-2.396810	0.493461
C	2.259079	-3.433884	1.417607
C	3.275831	-1.825873	-0.036707
C	3.512971	-3.866819	1.811272
C	4.532313	-2.256776	0.357163
C	4.656036	-3.278511	1.285599
H	-0.628702	0.312527	2.193033
H	-2.052001	1.329708	2.063354
H	-1.414094	-0.889416	-0.775690
H	-2.357878	-2.178026	-0.067042
H	1.185452	0.974904	1.093304
H	-3.587955	-1.875118	1.856717
H	-3.491189	-0.365857	2.754818
H	-2.209406	-1.564476	2.924331
H	-3.472068	1.429392	0.078292
H	1.065067	3.323337	-2.474299
H	2.353464	2.212046	-0.692348
H	-1.079688	3.910873	-3.472293
H	-0.421563	-2.606738	1.594905
H	-4.725128	2.597768	-1.663609
H	-3.537144	3.831656	-3.457916
H	0.843470	-1.258717	-0.828536
H	1.379611	-3.918610	1.822084
H	3.184760	-1.027090	-0.763684
H	3.601026	-4.674647	2.525991
H	5.416164	-1.795390	-0.063414
H	5.635451	-3.620444	1.592492

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	1.453592
N1	C2	1.451764
N1	C8	1.442277
C2	H23	1.101706
C2	C3	1.506273
C2	H24	1.096288
C3	C4	1.424604
C3	C7	1.370649
C4	C9	1.415797
C4	C5	1.420929
C5	C12	1.413165
C5	C10	1.413355
C6	H25	1.092892
C6	H26	1.094613
C6	C13	1.501623
C7	H27	1.083195
C7	C11	1.407393
C8	H28	1.090900
C8	H30	1.101011
C8	H29	1.091704
C9	C14	1.367692
C9	H31	1.080404
C10	H32	1.083258
C10	C11	1.364128
C11	H33	1.082214
C12	H34	1.083373
C12	C15	1.365766
C13	C16	1.332207
C13	H35	1.086805
C14	H36	1.082151
C14	C15	1.407429
C15	H37	1.082031
C16	H38	1.087049
C16	C17	1.463720
C17	C18	1.396216
C17	C19	1.395414
C18	C20	1.383709
C18	H39	1.082601
C19	H40	1.083902
C19	C21	1.385481
C20	H41	1.082203
C20	C22	1.388897
C21	C22	1.386089
C21	H42	1.082107
C22	H43	1.081830

Total SCF energy

	Value	Units
Total Energy	-867.66152072	Eh
Nuclear Repulsion	1654.46056561	Eh
Electronic Energy	-2522.12208633	Eh
One Electron Energy	-4458.36646584	Eh
Two Electron Energy	1936.24437951	Eh
Potential Energy	-1731.32112901	Eh
Kinetic Energy	863.65960829	Eh
Virial Ratio	2.00463367
Dispersion correction	-0.020716099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05764	4.11447	0.05683
y	-5.49751	5.29534	-0.20217
z	5.88784	-5.67104	0.21679
μ [Debye]			0.76719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66152072	Eh
Final Single Point Energy	-867.68223682
Nuclear Repulsion	1654.46056561	Eh
Dispersion correction	-0.020716099	Eh

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