naftifine_CONF77_octanol

Title:	naftifine_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436014
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_CONF77_octanol
N	-2.036191	-0.970742	0.378703
C	-1.431252	-0.804312	-0.933654
C	-1.772947	0.507396	-1.587352
C	-1.286953	1.743127	-1.065882
C	-1.620803	2.955402	-1.728993
C	-1.454836	-2.103150	1.086105
C	-2.544719	0.522019	-2.720814
C	-3.474935	-1.091518	0.289379
C	-0.461849	1.815788	0.082895
C	-2.423452	2.916541	-2.893413
C	-2.873283	1.723280	-3.380180
C	-1.135187	4.183271	-1.220934
C	-0.037996	-1.835412	1.478829
C	0.000790	3.017717	0.545831
C	-0.342586	4.217423	-0.107743
C	0.992467	-2.601889	1.120673
C	2.402889	-2.382041	1.455836
C	2.887115	-1.160491	1.934551
C	3.313339	-3.424325	1.268014
C	4.231316	-0.996127	2.224721
C	4.659423	-3.261310	1.560945
C	5.124486	-2.045597	2.040966
H	-1.722637	-1.622790	-1.612618
H	-0.345928	-0.876460	-0.824402
H	-1.518845	-3.038878	0.506030
H	-2.046369	-2.260599	1.993801
H	-2.913531	-0.414969	-3.121592
H	-3.902958	-1.191814	1.288127
H	-3.805860	-1.957251	-0.306246
H	-3.908917	-0.197630	-0.159738
H	-0.192820	0.909123	0.605490
H	-2.669358	3.845671	-3.393757
H	-3.483858	1.691426	-4.273397
H	-1.400311	5.100727	-1.733155
H	0.116320	-0.956082	2.098247
H	0.634936	3.048529	1.422840
H	0.024996	5.162056	0.272003
H	0.791621	-3.486112	0.520571
H	2.213942	-0.322460	2.067277
H	2.959301	-4.375858	0.888603
H	4.586856	-0.040285	2.588291
H	5.345806	-4.084757	1.410076
H	6.175355	-1.911936	2.263346

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	1.456276
N1	C2	1.454624
N1	C8	1.446565
C2	H23	1.102635
C2	C3	1.504877
C2	H24	1.093192
C3	C4	1.426588
C3	C7	1.371343
C4	C9	1.416250
C4	C5	1.421542
C5	C12	1.414782
C5	C10	1.414790
C6	H25	1.102801
C6	H26	1.094812
C6	C13	1.494440
C7	C11	1.409165
C7	H27	1.083786
C8	H30	1.090450
C8	H29	1.101714
C8	H28	1.091220
C9	H31	1.080520
C9	C14	1.368568
C10	H32	1.083557
C10	C11	1.364977
C11	H33	1.082429
C12	H34	1.083691
C12	C15	1.366959
C13	C16	1.333273
C13	H35	1.086606
C14	H36	1.082698
C14	C15	1.408673
C15	H37	1.082430
C16	C17	1.466273
C16	H38	1.087342
C17	C18	1.398509
C17	C19	1.396622
C18	C20	1.384951
C18	H39	1.083085
C19	H40	1.083841
C19	C21	1.387200
C20	H41	1.082694
C20	C22	1.390290
C21	C22	1.387322
C21	H42	1.082565
C22	H43	1.082425

Solvation input


CPCM Dielectric	-0.01887746Eh
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	-867.68528323	Eh
Nuclear Repulsion	1617.69325209	Eh
Electronic Energy	-2485.37853532	Eh
One Electron Energy	-4385.59034180	Eh
Two Electron Energy	1900.21180648	Eh
Potential Energy	-1731.30828919	Eh
Kinetic Energy	863.62300596	Eh
Virial Ratio	2.00470376
Dispersion correction	-0.018924400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72066	4.55972	-0.16094
y	-6.70068	6.28160	-0.41907
z	2.26399	-2.37968	-0.11570
μ [Debye]			1.17834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68528323	Eh
Final Single Point Energy	-867.70420763
CPCM Dielectric	-0.01887746	Eh
Nuclear Repulsion	1617.69325209	Eh
Dispersion correction	-0.018924400	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License