naftifine_CONF68_octanol

Title:	naftifine_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436021
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_CONF68_octanol
N	-1.954199	-0.834318	0.475524
C	-1.325859	-0.735788	-0.833069
C	-1.723004	0.497233	-1.598557
C	-1.338329	1.798835	-1.159856
C	-1.723269	2.931179	-1.928954
C	-1.391921	-1.935980	1.243137
C	-2.448289	0.372193	-2.755699
C	-3.391106	-0.966830	0.368256
C	-0.567032	2.015036	0.008312
C	-2.473971	2.748795	-3.113973
C	-2.826092	1.494174	-3.520122
C	-1.339710	4.224505	-1.503108
C	0.047688	-1.711579	1.575530
C	-0.203318	3.278014	0.390291
C	-0.597100	4.397803	-0.368529
C	1.013370	-2.591568	1.309259
C	2.441317	-2.443172	1.606609
C	3.266185	-3.568327	1.538759
C	3.025433	-1.215487	1.934117
C	4.625491	-3.477979	1.800613
C	4.383091	-1.123878	2.192547
C	5.190305	-2.254040	2.128747
H	-1.552992	-1.620218	-1.451310
H	-0.241205	-0.735756	-0.694384
H	-1.511807	-2.905631	0.731085
H	-1.960787	-2.006789	2.176302
H	-2.739531	-0.615617	-3.093266
H	-3.833156	-1.032597	1.363821
H	-3.706330	-1.857704	-0.198256
H	-3.824818	-0.094358	-0.120949
H	-0.263695	1.171372	0.611977
H	-2.758747	3.618236	-3.694526
H	-3.396097	1.352635	-4.429374
H	-1.643838	5.079593	-2.095394
H	0.274424	-0.774476	2.077450
H	0.389908	3.420144	1.284746
H	-0.308929	5.391901	-0.051545
H	0.737325	-3.525886	0.826167
H	2.834011	-4.527818	1.278978
H	2.420654	-0.317750	1.970651
H	5.243551	-4.365059	1.744784
H	4.817329	-0.162415	2.436072
H	6.251921	-2.177479	2.325559

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	1.455694
N1	C2	1.454969
N1	C8	1.446986
C2	H23	1.102736
C2	C3	1.504672
C2	H24	1.093484
C3	C4	1.426394
C3	C7	1.371368
C4	C5	1.421933
C4	C9	1.416425
C5	C12	1.414622
C5	C10	1.414598
C6	H25	1.103083
C6	H26	1.095180
C6	C13	1.494428
C7	C11	1.409226
C7	H27	1.083763
C8	H30	1.090245
C8	H29	1.101798
C8	H28	1.091276
C9	H31	1.080830
C9	C14	1.368689
C10	H32	1.083544
C10	C11	1.364925
C11	H33	1.082441
C12	C15	1.367030
C12	H34	1.083731
C13	C16	1.333350
C13	H35	1.086966
C14	C15	1.408829
C14	H36	1.082667
C15	H37	1.082475
C16	C17	1.466107
C16	H38	1.087441
C17	C19	1.398450
C17	C18	1.396777
C18	H39	1.083920
C18	C20	1.387243
C19	C21	1.385068
C19	H40	1.083062
C20	H41	1.082601
C20	C22	1.387340
C21	H42	1.082718
C21	C22	1.390299
C22	H43	1.082416

Solvation input


CPCM Dielectric	-0.01878751Eh
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	-867.68525017	Eh
Nuclear Repulsion	1608.57450016	Eh
Electronic Energy	-2476.25975033	Eh
One Electron Energy	-4367.32344013	Eh
Two Electron Energy	1891.06368980	Eh
Potential Energy	-1731.30446972	Eh
Kinetic Energy	863.61921955	Eh
Virial Ratio	2.00470813
Dispersion correction	-0.018637386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.45916	4.29666	-0.16250
y	-6.44090	6.03443	-0.40647
z	2.71657	-2.81115	-0.09458
μ [Debye]			1.13834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68525017	Eh
Final Single Point Energy	-867.70388755
CPCM Dielectric	-0.01878751	Eh
Nuclear Repulsion	1608.57450016	Eh
Dispersion correction	-0.018637386	Eh

Report data

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