naftifine_CONF52_octanol

Title:	naftifine_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436026
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_CONF52_octanol
N	-2.675870	-1.731009	-0.284053
C	-2.044930	-0.943787	-1.332102
C	-2.043072	0.535163	-1.025851
C	-0.864363	1.336041	-1.082564
C	-0.955385	2.721124	-0.758869
C	-2.011090	-1.614120	1.007866
C	-3.235015	1.127721	-0.684910
C	-2.845020	-3.104854	-0.707317
C	0.411393	0.827869	-1.441074
C	-2.204729	3.280087	-0.412065
C	-3.324296	2.497212	-0.381790
C	0.210330	3.524308	-0.784359
C	-0.553446	-1.973183	1.017899
C	1.519026	1.629998	-1.459726
C	1.422887	2.994922	-1.123610
C	0.399304	-1.107516	1.368610
C	1.847883	-1.330913	1.377546
C	2.689720	-0.227896	1.542535
C	2.435016	-2.589028	1.209599
C	4.069415	-0.369022	1.524464
C	3.812747	-2.731128	1.193023
C	4.637555	-1.622436	1.347298
H	-2.621525	-1.103552	-2.248565
H	-1.034724	-1.305933	-1.556375
H	-2.554087	-2.256715	1.708202
H	-2.131228	-0.591794	1.375706
H	-4.131413	0.521406	-0.641289
H	-1.908758	-3.624753	-0.957343
H	-3.480435	-3.142809	-1.594381
H	-3.342775	-3.677168	0.077150
H	0.525856	-0.212997	-1.707010
H	-2.260630	4.335536	-0.173256
H	-4.284284	2.925165	-0.122506
H	0.122774	4.573500	-0.527570
H	-0.292593	-2.979911	0.702510
H	2.479080	1.210729	-1.732560
H	2.308076	3.617672	-1.136739
H	0.093599	-0.103708	1.654276
H	2.253434	0.754707	1.680516
H	1.814852	-3.469686	1.096565
H	4.700286	0.501961	1.648848
H	4.247462	-3.714138	1.062281
H	5.713767	-1.737693	1.332100

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	1.454720
N1	C6	1.457618
N1	C8	1.447485
C2	C3	1.510327
C2	H23	1.094482
C2	H24	1.096341
C3	C4	1.426176
C3	C7	1.374079
C4	C5	1.425313
C4	C9	1.419268
C5	C10	1.411939
C5	C12	1.415855
C6	C13	1.501250
C6	H25	1.094644
C6	H26	1.093110
C7	H27	1.083074
C7	C11	1.405474
C8	H29	1.091822
C8	H28	1.099725
C8	H30	1.091188
C9	H31	1.080382
C9	C14	1.367702
C10	H32	1.083572
C10	C11	1.366470
C11	H33	1.082566
C12	H34	1.083702
C12	C15	1.365883
C13	H35	1.086745
C13	C16	1.334208
C14	H36	1.082556
C14	C15	1.408983
C15	H37	1.082381
C16	C17	1.465731
C16	H38	1.087516
C17	C18	1.397339
C17	C19	1.398494
C18	C20	1.387012
C18	H39	1.083925
C19	C21	1.385139
C19	H40	1.083023
C20	C22	1.387522
C20	H41	1.082627
C21	C22	1.390434
C21	H42	1.082765
C22	H43	1.082473

Solvation input


CPCM Dielectric	-0.01794012Eh
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	-867.68063796	Eh
Nuclear Repulsion	1689.33649627	Eh
Electronic Energy	-2557.01713424	Eh
One Electron Energy	-4529.03765616	Eh
Two Electron Energy	1972.02052192	Eh
Potential Energy	-1731.29622812	Eh
Kinetic Energy	863.61559016	Eh
Virial Ratio	2.00470701
Dispersion correction	-0.021939603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.51130	3.73421	0.22292
y	-8.94173	8.57043	-0.37131
z	-0.10539	0.00002	-0.10537
μ [Debye]			1.13293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68063796	Eh
Final Single Point Energy	-867.70257756
CPCM Dielectric	-0.01794012	Eh
Nuclear Repulsion	1689.33649627	Eh
Dispersion correction	-0.021939603	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License