naftifine_CONF99_octanol

Title:	naftifine_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436000
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_CONF99_octanol
N	-1.567766	-1.153894	-0.003299
C	-2.374526	-0.769777	-1.147344
C	-2.549437	0.723280	-1.242520
C	-1.428230	1.577858	-1.459019
C	-1.629992	2.983991	-1.513786
C	-1.116730	-2.527629	-0.050195
C	-3.796587	1.278273	-1.113732
C	-2.208912	-0.842120	1.255384
C	-0.112699	1.083356	-1.635130
C	-2.936829	3.507963	-1.374078
C	-3.998825	2.671224	-1.185295
C	-0.520217	3.838403	-1.712754
C	0.206442	-2.752467	0.618373
C	0.940348	1.934887	-1.835439
C	0.739102	3.328283	-1.866107
C	1.052086	-1.785099	0.974206
C	2.372291	-1.948580	1.588502
C	2.846257	-3.163183	2.094838
C	3.207313	-0.831180	1.676319
C	4.107859	-3.252252	2.660162
C	4.471620	-0.919871	2.239723
C	4.928427	-2.132476	2.735412
H	-3.370229	-1.241846	-1.132414
H	-1.876439	-1.132532	-2.051125
H	-1.013956	-2.836623	-1.096195
H	-1.856611	-3.224768	0.377488
H	-4.650049	0.631666	-0.946431
H	-2.370399	0.231473	1.356792
H	-1.574478	-1.151721	2.086035
H	-3.184102	-1.340597	1.376091
H	0.067345	0.018503	-1.605008
H	-3.079951	4.580922	-1.422161
H	-4.999567	3.070631	-1.082251
H	-0.685925	4.908833	-1.742825
H	0.464350	-3.797036	0.767952
H	1.937263	1.535211	-1.970484
H	1.581752	3.990934	-2.015981
H	0.758409	-0.757144	0.783802
H	2.223968	-4.048855	2.059679
H	2.858066	0.120557	1.292293
H	4.453018	-4.201475	3.050334
H	5.098693	-0.038868	2.292447
H	5.912015	-2.205751	3.181310

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	1.446566
N1	C6	1.446645
N1	C2	1.451636
C2	H24	1.093847
C2	H23	1.102042
C2	C3	1.506277
C3	C7	1.371126
C3	C4	1.426282
C4	C5	1.421590
C4	C9	1.416393
C5	C12	1.414641
C5	C10	1.414881
C6	H25	1.095516
C6	H26	1.102878
C6	C13	1.499440
C7	C11	1.409374
C7	H27	1.083738
C8	H28	1.090396
C8	H30	1.101837
C8	H29	1.090110
C9	H31	1.080387
C9	C14	1.368991
C10	H32	1.083530
C10	C11	1.365140
C11	H33	1.082418
C12	C15	1.367342
C12	H34	1.083598
C13	C16	1.333241
C13	H35	1.086285
C14	H36	1.082505
C14	C15	1.408188
C15	H37	1.082417
C16	C17	1.465274
C16	H38	1.085906
C17	C18	1.398671
C17	C19	1.397697
C18	C20	1.385339
C18	H39	1.083003
C19	C21	1.386998
C19	H40	1.084091
C20	C22	1.390285
C20	H41	1.082771
C21	H42	1.082666
C21	C22	1.387368
C22	H43	1.082423

Solvation input


CPCM Dielectric	-0.01780410Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68245884	Eh
Nuclear Repulsion	1626.77198623	Eh
Electronic Energy	-2494.45444507	Eh
One Electron Energy	-4403.93003582	Eh
Two Electron Energy	1909.47559075	Eh
Potential Energy	-1731.30378537	Eh
Kinetic Energy	863.62132653	Eh
Virial Ratio	2.00470245
Dispersion correction	-0.019413327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18757	2.67561	-0.51196
y	-6.53414	6.12135	-0.41279
z	3.33732	-3.43529	-0.09797
μ [Debye]			1.69005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68245884	Eh
Final Single Point Energy	-867.70187217
CPCM Dielectric	-0.0178041	Eh
Nuclear Repulsion	1626.77198623	Eh
Dispersion correction	-0.019413327	Eh

Report data

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