naftifine_CONF29_octanol

Title:	naftifine_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436036
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_CONF29_octanol
N	-2.351994	-0.781086	0.658209
C	-1.647755	0.245638	1.411352
C	-0.909953	1.246108	0.560263
C	-1.581603	2.071385	-0.388684
C	-0.823419	2.984862	-1.172220
C	-1.537944	-1.469664	-0.332611
C	0.446303	1.382031	0.715474
C	-3.045046	-1.681938	1.552491
C	-2.984778	2.031366	-0.578836
C	0.575754	3.074186	-0.985063
C	1.195793	2.295072	-0.051211
C	-1.482501	3.800039	-2.122074
C	-0.302318	-2.144905	0.189726
C	-3.595082	2.841547	-1.498119
C	-2.837877	3.730752	-2.285518
C	0.920777	-1.815503	-0.227557
C	2.196504	-2.368833	0.232858
C	3.369258	-1.664265	-0.050034
C	2.299884	-3.560846	0.955879
C	4.602750	-2.119432	0.390983
C	3.531875	-4.017570	1.394206
C	4.689096	-3.298116	1.117822
H	-0.927557	-0.188725	2.122277
H	-2.392663	0.766520	2.023428
H	-1.252533	-0.758719	-1.112618
H	-2.184336	-2.208598	-0.817106
H	0.960464	0.763762	1.441410
H	-3.612392	-2.416364	0.978402
H	-3.757134	-1.122625	2.162932
H	-2.388258	-2.230782	2.243535
H	-3.580167	1.342146	0.002512
H	1.143730	3.773457	-1.587077
H	2.265177	2.366268	0.101352
H	-0.892678	4.486708	-2.717925
H	-0.436290	-2.910978	0.948941
H	-4.669175	2.796706	-1.625617
H	-3.332211	4.360391	-3.014167
H	1.008188	-1.020428	-0.964220
H	3.309056	-0.742277	-0.617308
H	1.412915	-4.143546	1.172059
H	5.497092	-1.552864	0.164576
H	3.591558	-4.943914	1.951484
H	5.650037	-3.658871	1.461292

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	1.455108
N1	C6	1.455521
N1	C8	1.446235
C2	H24	1.095830
C2	H23	1.101259
C2	C3	1.506534
C3	C4	1.425727
C3	C7	1.371859
C4	C5	1.422397
C4	C9	1.416566
C5	C10	1.414458
C5	C12	1.414611
C6	H26	1.094797
C6	H25	1.093304
C6	C13	1.501852
C7	H27	1.083329
C7	C11	1.408256
C8	H30	1.100065
C8	H29	1.092034
C8	H28	1.091257
C9	C14	1.368921
C9	H31	1.080499
C10	H32	1.083512
C10	C11	1.365118
C11	H33	1.082556
C12	C15	1.366952
C12	H34	1.083718
C13	C16	1.333639
C13	H35	1.086841
C14	C15	1.408560
C14	H36	1.082563
C15	H37	1.082470
C16	H38	1.087409
C16	C17	1.464799
C17	C19	1.397978
C17	C18	1.397067
C18	H39	1.084198
C18	C20	1.386786
C19	C21	1.385110
C19	H40	1.083045
C20	C22	1.387460
C20	H41	1.082639
C21	C22	1.390382
C21	H42	1.082698
C22	H43	1.082369

Solvation input


CPCM Dielectric	-0.01743993Eh
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	-867.68178056	Eh
Nuclear Repulsion	1652.30304132	Eh
Electronic Energy	-2519.98482188	Eh
One Electron Energy	-4454.85162709	Eh
Two Electron Energy	1934.86680521	Eh
Potential Energy	-1731.30735187	Eh
Kinetic Energy	863.62557131	Eh
Virial Ratio	2.00469672
Dispersion correction	-0.020631819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27691	4.38240	0.10548
y	-6.83483	6.52173	-0.31310
z	4.08850	-3.79004	0.29846
μ [Debye]			1.13170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68178056	Eh
Final Single Point Energy	-867.70241238
CPCM Dielectric	-0.01743993	Eh
Nuclear Repulsion	1652.30304132	Eh
Dispersion correction	-0.020631819	Eh

Report data

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