naftifine_CONF89_water

Title:	naftifine_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435930
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_CONF89_water
N	-1.812944	-1.379277	-0.778658
C	-1.897218	-0.454099	0.345925
C	-2.248524	0.949656	-0.063172
C	-1.292782	1.792328	-0.705174
C	-1.665534	3.116725	-1.062916
C	-1.128820	-2.605040	-0.378669
C	-3.501109	1.443443	0.198286
C	-3.136023	-1.679805	-1.287805
C	0.029871	1.371825	-0.989128
C	-2.972365	3.576600	-0.776110
C	-3.870728	2.756278	-0.156321
C	-0.720100	3.960296	-1.692492
C	0.328936	-2.369945	-0.153586
C	0.924712	2.212152	-1.594243
C	0.547515	3.520471	-1.955117
C	0.944423	-2.574974	1.011597
C	2.358747	-2.327686	1.308387
C	3.191061	-1.579478	0.469369
C	2.898871	-2.832592	2.493362
C	4.517225	-1.358085	0.801765
C	4.227848	-2.612748	2.826077
C	5.043511	-1.874066	1.980985
H	-0.936140	-0.447267	0.863625
H	-2.634938	-0.802543	1.086092
H	-1.247022	-3.325350	-1.193567
H	-1.583183	-3.064305	0.513943
H	-4.226763	0.807558	0.691681
H	-3.627070	-0.772904	-1.640402
H	-3.793806	-2.143272	-0.537306
H	-3.064518	-2.360711	-2.136391
H	0.346340	0.372456	-0.724333
H	-3.244227	4.588868	-1.049860
H	-4.868887	3.108425	0.068668
H	-1.018724	4.966367	-1.961455
H	0.884975	-2.005672	-1.012880
H	1.930223	1.868362	-1.799727
H	1.263344	4.173685	-2.436555
H	0.358245	-2.959529	1.842608
H	2.799613	-1.150798	-0.444943
H	2.266988	-3.405714	3.161620
H	5.142545	-0.770831	0.141724
H	4.623958	-3.015374	3.749261
H	6.078777	-1.694745	2.239880

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	C8	1.449167
N1	C2	1.458679
N1	C6	1.459627
C2	H23	1.091664
C2	H24	1.101586
C2	C3	1.503763
C3	C7	1.371552
C3	C4	1.426781
C4	C5	1.421601
C4	C9	1.416638
C5	C12	1.414858
C5	C10	1.414761
C6	H26	1.101874
C6	H25	1.094019
C6	C13	1.493648
C7	C11	1.409220
C7	H27	1.083680
C8	H29	1.100331
C8	H30	1.090341
C8	H28	1.089918
C9	H31	1.081206
C9	C14	1.368596
C10	C11	1.365329
C10	H32	1.083298
C11	H33	1.082104
C12	C15	1.367211
C12	H34	1.083373
C13	H35	1.086398
C13	C16	1.333609
C14	H36	1.082344
C14	C15	1.408619
C15	H37	1.082073
C16	C17	1.466134
C16	H38	1.087229
C17	C19	1.396721
C17	C18	1.398754
C18	C20	1.384996
C18	H39	1.083035
C19	C21	1.387520
C19	H40	1.083658
C20	H41	1.082380
C20	C22	1.390602
C21	C22	1.387493
C21	H42	1.082257
C22	H43	1.082108

Solvation input


CPCM Dielectric	-0.02242164Eh
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	-867.67371318	Eh
Nuclear Repulsion	1625.38493129	Eh
Electronic Energy	-2493.05864448	Eh
One Electron Energy	-4401.11143540	Eh
Two Electron Energy	1908.05279093	Eh
Potential Energy	-1731.30475508	Eh
Kinetic Energy	863.63104190	Eh
Virial Ratio	2.00468102
Dispersion correction	-0.019165640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34765	4.05083	-0.29682
y	-7.66662	7.34372	-0.32290
z	-0.27048	0.55767	0.28719
μ [Debye]			1.33254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67371318	Eh
Final Single Point Energy	-867.69287882
CPCM Dielectric	-0.02242164	Eh
Nuclear Repulsion	1625.38493129	Eh
Dispersion correction	-0.019165640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License