naftifine_CONF40_water

Title:	naftifine_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435950
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_CONF40_water
N	-3.057823	-1.441095	0.196062
C	-2.737009	-0.020802	0.315700
C	-2.012335	0.541943	-0.882268
C	-0.801733	1.289756	-0.759982
C	-0.145592	1.739111	-1.941550
C	-1.888868	-2.271951	-0.091198
C	-2.534652	0.327079	-2.134508
C	-3.744216	-1.874828	1.398599
C	-0.199116	1.606974	0.485062
C	-0.716660	1.475306	-3.206260
C	-1.896514	0.793005	-3.297974
C	1.079399	2.442359	-1.839634
C	-0.696820	-2.029602	0.785798
C	0.979750	2.296993	0.552821
C	1.635773	2.714302	-0.622134
C	0.483492	-1.656047	0.289325
C	1.694567	-1.295822	1.029086
C	1.786153	-1.333438	2.424041
C	2.798131	-0.832943	0.308412
C	2.938232	-0.914723	3.069038
C	3.951963	-0.412298	0.953262
C	4.026487	-0.449630	2.338381
H	-2.174301	0.175500	1.234728
H	-3.682531	0.516507	0.436576
H	-1.595113	-2.128953	-1.133768
H	-2.213276	-3.313252	-0.008452
H	-3.459674	-0.225535	-2.236423
H	-4.026918	-2.924053	1.309886
H	-4.660895	-1.297728	1.530209
H	-3.155183	-1.761652	2.319246
H	-0.667234	1.298190	1.408527
H	-0.208037	1.826381	-4.095977
H	-2.343317	0.598856	-4.264338
H	1.569131	2.762949	-2.751361
H	-0.838914	-2.128907	1.858545
H	1.417607	2.516627	1.517947
H	2.574046	3.249200	-0.555755
H	0.569575	-1.557077	-0.790223
H	0.950282	-1.684955	3.015895
H	2.742362	-0.789502	-0.773009
H	2.987534	-0.946767	4.149819
H	4.790774	-0.050377	0.372809
H	4.922237	-0.117711	2.846769

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	1.462633
N1	C8	1.450984
N1	C2	1.460982
C2	H23	1.095348
C2	H24	1.094223
C2	C3	1.508960
C3	C4	1.428193
C3	C7	1.373713
C4	C5	1.424270
C4	C9	1.419123
C5	C12	1.416174
C5	C10	1.412517
C6	C13	1.499611
C6	H25	1.092562
C6	H26	1.093799
C7	H27	1.082328
C7	C11	1.406400
C8	H28	1.090258
C8	H30	1.098799
C8	H29	1.091176
C9	C14	1.367641
C9	H31	1.080403
C10	H32	1.083304
C10	C11	1.366017
C11	H33	1.082214
C12	H34	1.083449
C12	C15	1.365947
C13	H35	1.086664
C13	C16	1.333854
C14	H36	1.082324
C14	C15	1.408912
C15	H37	1.082071
C16	C17	1.464142
C16	H38	1.087488
C17	C19	1.396954
C17	C18	1.398464
C18	C20	1.385146
C18	H39	1.082837
C19	C21	1.387120
C19	H40	1.083729
C20	C22	1.390852
C20	H41	1.082379
C21	H42	1.082366
C21	C22	1.387625
C22	H43	1.082126

Solvation input


CPCM Dielectric	-0.02164555Eh
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	-867.66742418	Eh
Nuclear Repulsion	1727.41117679	Eh
Electronic Energy	-2595.07860097	Eh
One Electron Energy	-4605.45757691	Eh
Two Electron Energy	2010.37897594	Eh
Potential Energy	-1731.29674709	Eh
Kinetic Energy	863.62932291	Eh
Virial Ratio	2.00467573
Dispersion correction	-0.023696722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02514	6.09026	0.06512
y	-5.58092	5.54877	-0.03214
z	5.17870	-4.67501	0.50369
μ [Debye]			1.29351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66742418	Eh
Final Single Point Energy	-867.6911209
CPCM Dielectric	-0.02164555	Eh
Nuclear Repulsion	1727.41117679	Eh
Dispersion correction	-0.023696722	Eh

Report data

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