naftifine_CONF129_octanol

Title:	naftifine_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436065
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_CONF129_octanol
N	-1.803620	-1.486927	-0.522490
C	-2.173323	-0.415471	0.391156
C	-2.317203	0.918237	-0.290974
C	-1.180254	1.612157	-0.800666
C	-1.363025	2.868178	-1.441074
C	-1.431316	-2.692158	0.209514
C	-3.557912	1.487751	-0.421595
C	-2.866137	-1.769588	-1.462873
C	0.137487	1.109831	-0.677153
C	-2.664597	3.410052	-1.555856
C	-3.739022	2.734635	-1.052263
C	-0.237080	3.562790	-1.942210
C	-0.192302	-2.501361	1.041812
C	1.208788	1.810267	-1.161562
C	1.022139	3.047168	-1.808388
C	1.005077	-2.278248	0.497349
C	2.263597	-2.016669	1.199243
C	3.406618	-1.746702	0.442328
C	2.379217	-2.004276	2.593186
C	4.622466	-1.470161	1.050296
C	3.592613	-1.730228	3.200759
C	4.720610	-1.459746	2.433790
H	-1.403589	-0.342044	1.164655
H	-3.114368	-0.646643	0.917213
H	-1.257033	-3.481054	-0.527180
H	-2.252631	-3.047679	0.851676
H	-4.423990	0.964756	-0.032879
H	-3.083216	-0.894023	-2.074134
H	-3.805879	-2.079229	-0.980686
H	-2.559814	-2.569554	-2.137142
H	0.303437	0.158632	-0.191966
H	-2.793128	4.369830	-2.042080
H	-4.734855	3.151021	-1.134394
H	-0.389361	4.516946	-2.432741
H	-0.310565	-2.529461	2.120024
H	2.208121	1.409348	-1.048789
H	1.877106	3.588440	-2.192792
H	1.077724	-2.259576	-0.587527
H	3.337915	-1.751804	-0.639484
H	1.516116	-2.208278	3.214395
H	5.492881	-1.261888	0.441212
H	3.660131	-1.724432	4.281310
H	5.666166	-1.242063	2.913506

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	1.455832
N1	C6	1.458431
N1	C8	1.446776
C2	H23	1.093701
C2	H24	1.102607
C2	C3	1.504919
C3	C4	1.426171
C3	C7	1.371411
C4	C5	1.421660
C4	C9	1.415637
C5	C10	1.414529
C5	C12	1.414700
C6	H26	1.101511
C6	H25	1.093366
C6	C13	1.504752
C7	C11	1.408993
C7	H27	1.083843
C8	H30	1.090146
C8	H28	1.089668
C8	H29	1.100680
C9	H31	1.080613
C9	C14	1.368557
C10	C11	1.365351
C10	H32	1.083563
C11	H33	1.082500
C12	C15	1.367263
C12	H34	1.083616
C13	H35	1.085042
C13	C16	1.334142
C14	H36	1.082645
C14	C15	1.408242
C15	H37	1.082456
C16	C17	1.464565
C16	H38	1.087466
C17	C19	1.398785
C17	C18	1.397247
C18	C20	1.387223
C18	H39	1.084003
C19	C21	1.384405
C19	H40	1.082802
C20	H41	1.082582
C20	C22	1.387010
C21	H42	1.082674
C21	C22	1.390604
C22	H43	1.082400

Solvation input


CPCM Dielectric	-0.01878993Eh
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	-867.68158951	Eh
Nuclear Repulsion	1647.66864571	Eh
Electronic Energy	-2515.35023522	Eh
One Electron Energy	-4445.76789836	Eh
Two Electron Energy	1930.41766314	Eh
Potential Energy	-1731.30881616	Eh
Kinetic Energy	863.62722665	Eh
Virial Ratio	2.00469458
Dispersion correction	-0.019974138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78457	4.42780	-0.35677
y	-7.46675	7.20358	-0.26316
z	0.03023	0.20848	0.23871
μ [Debye]			1.27981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68158951	Eh
Final Single Point Energy	-867.70156365
CPCM Dielectric	-0.01878993	Eh
Nuclear Repulsion	1647.66864571	Eh
Dispersion correction	-0.019974138	Eh

Report data

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