naftifine_CONF209_water

Title:	naftifine_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435960
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_CONF209_water
N	-1.053785	-1.143870	-0.876443
C	-1.619476	-0.195704	0.076606
C	-2.429008	0.885624	-0.596575
C	-1.943279	2.211945	-0.793940
C	-2.782152	3.167010	-1.437043
C	-0.603790	-2.367968	-0.222916
C	-3.690587	0.568578	-1.038866
C	-0.004484	-0.549924	-1.680756
C	-0.654293	2.637089	-0.381055
C	-4.070641	2.787425	-1.873886
C	-4.515286	1.510063	-1.679403
C	-2.314957	4.488809	-1.633160
C	0.561754	-2.236037	0.713385
C	-0.230350	3.921607	-0.586099
C	-1.068649	4.862591	-1.216995
C	1.727993	-2.848164	0.498903
C	2.919406	-2.825587	1.353104
C	4.047819	-3.539788	0.942093
C	2.984299	-2.133613	2.567183
C	5.201018	-3.568829	1.712943
C	4.135388	-2.161199	3.336983
C	5.249462	-2.880086	2.916291
H	-0.857720	0.242209	0.733586
H	-2.290511	-0.754602	0.732578
H	-0.353950	-3.094123	-1.001000
H	-1.456587	-2.780025	0.325165
H	-4.068036	-0.434584	-0.880987
H	0.407125	-1.299647	-2.357820
H	0.829198	-0.136193	-1.097921
H	-0.407801	0.252969	-2.298506
H	0.013213	1.939772	0.105651
H	-4.698016	3.524157	-2.360893
H	-5.503344	1.217549	-2.009910
H	-2.968297	5.202062	-2.121176
H	0.415630	-1.621610	1.597436
H	0.757883	4.218741	-0.260302
H	-0.721846	5.876010	-1.370523
H	1.827830	-3.449588	-0.402003
H	4.017216	-4.081786	0.004171
H	2.129964	-1.570003	2.920505
H	6.060767	-4.131308	1.372400
H	4.164373	-1.620662	4.274296
H	6.145444	-2.901098	3.522657

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	1.458770
N1	C2	1.458536
N1	C8	1.449387
C2	H24	1.092224
C2	H23	1.097116
C2	C3	1.509233
C3	C7	1.373944
C3	C4	1.426188
C4	C5	1.424584
C4	C9	1.418699
C5	C10	1.412487
C5	C12	1.415587
C6	H25	1.093223
C6	H26	1.094279
C6	C13	1.500852
C7	H27	1.083387
C7	C11	1.405991
C8	H28	1.090836
C8	H29	1.098133
C8	H30	1.090375
C9	H31	1.081063
C9	C14	1.368122
C10	H32	1.083305
C10	C11	1.366450
C11	H33	1.082154
C12	H34	1.083394
C12	C15	1.366086
C13	C16	1.334472
C13	H35	1.086471
C14	H36	1.082145
C14	C15	1.409335
C15	H37	1.082063
C16	C17	1.466163
C16	H38	1.087800
C17	C18	1.397258
C17	C19	1.398938
C18	H39	1.083696
C18	C20	1.387415
C19	C21	1.385048
C19	H40	1.082765
C20	H41	1.082368
C20	C22	1.387357
C21	H42	1.082394
C21	C22	1.391022
C22	H43	1.082084

Solvation input


CPCM Dielectric	-0.02340209Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.67093311	Eh
Nuclear Repulsion	1578.63640948	Eh
Electronic Energy	-2446.30734259	Eh
One Electron Energy	-4307.37406813	Eh
Two Electron Energy	1861.06672554	Eh
Potential Energy	-1731.29237300	Eh
Kinetic Energy	863.62143989	Eh
Virial Ratio	2.00468897
Dispersion correction	-0.018254208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25669	-2.98120	0.27548
y	-5.03008	5.04464	0.01456
z	-0.46514	0.80240	0.33726
μ [Debye]			1.10750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67093311	Eh
Final Single Point Energy	-867.68918732
CPCM Dielectric	-0.02340209	Eh
Nuclear Repulsion	1578.63640948	Eh
Dispersion correction	-0.018254208	Eh

Report data

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