naftifine_CONF12_water

Title:	naftifine_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435992
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_CONF12_water
N	-2.872431	-1.143389	-0.676247
C	-3.092148	-0.059965	0.281726
C	-1.840814	0.502371	0.898826
C	-0.932691	1.311098	0.154472
C	0.271016	1.749479	0.770101
C	-2.196148	-2.281233	-0.061170
C	-1.553072	0.213283	2.207919
C	-4.163596	-1.561975	-1.192038
C	-1.165785	1.681212	-1.190802
C	0.534278	1.402281	2.116659
C	-0.366179	0.660202	2.824173
C	1.195276	2.518121	0.025649
C	-0.722808	-2.084686	0.167233
C	-0.256973	2.434899	-1.885751
C	0.940861	2.853921	-1.275837
C	0.123513	-1.622856	-0.753158
C	1.541782	-1.316342	-0.553778
C	2.226518	-0.638119	-1.565202
C	2.236810	-1.612913	0.624343
C	3.550562	-0.253281	-1.405449
C	3.557820	-1.231558	0.783940
C	4.222197	-0.544673	-0.227647
H	-3.747121	-0.400324	1.100079
H	-3.642168	0.731631	-0.234517
H	-2.337017	-3.140874	-0.723197
H	-2.674669	-2.561319	0.890265
H	-2.244409	-0.394272	2.779855
H	-4.035992	-2.335325	-1.950114
H	-4.669370	-0.718446	-1.663459
H	-4.834612	-1.959729	-0.416114
H	-2.076802	1.370547	-1.682135
H	1.457926	1.736109	2.573835
H	-0.170995	0.399723	3.856252
H	2.113723	2.835409	0.505009
H	-0.360885	-2.336815	1.158293
H	-0.458755	2.708844	-2.913208
H	1.655921	3.439669	-1.838517
H	-0.261523	-1.362734	-1.734344
H	1.705977	-0.394731	-2.484155
H	1.742843	-2.140040	1.430822
H	4.054146	0.280223	-2.201298
H	4.073920	-1.468020	1.705715
H	5.252836	-0.242350	-0.095457

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	1.452020
N1	C6	1.459578
N1	C2	1.462804
C2	H23	1.102060
C2	C3	1.504284
C2	H24	1.093459
C3	C7	1.371164
C3	C4	1.425759
C4	C9	1.414595
C4	C5	1.421298
C5	C10	1.415299
C5	C12	1.413958
C6	C13	1.503838
C6	H26	1.101208
C6	H25	1.094124
C7	C11	1.410043
C7	H27	1.083596
C8	H30	1.100240
C8	H28	1.090428
C8	H29	1.090682
C9	H31	1.080682
C9	C14	1.370014
C10	H32	1.083317
C10	C11	1.364581
C11	H33	1.082189
C12	H34	1.083514
C12	C15	1.367975
C13	H35	1.084784
C13	C16	1.332916
C14	C15	1.407970
C14	H36	1.082326
C15	H37	1.082137
C16	H38	1.085653
C16	C17	1.464647
C17	C18	1.397079
C17	C19	1.399638
C18	H39	1.083824
C18	C20	1.388061
C19	C21	1.384186
C19	H40	1.082716
C20	C22	1.386802
C20	H41	1.082404
C21	C22	1.391588
C21	H42	1.082563
C22	H43	1.082169

Solvation input


CPCM Dielectric	-0.02320406Eh
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	-867.66580197	Eh
Nuclear Repulsion	1771.21851499	Eh
Electronic Energy	-2638.88431696	Eh
One Electron Energy	-4693.82857377	Eh
Two Electron Energy	2054.94425681	Eh
Potential Energy	-1731.29671467	Eh
Kinetic Energy	863.63091269	Eh
Virial Ratio	2.00467201
Dispersion correction	-0.025494731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86098	8.25013	-0.61085
y	-5.82688	5.61061	-0.21627
z	-1.64998	2.00863	0.35865
μ [Debye]			1.88254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66580197	Eh
Final Single Point Energy	-867.6912967
CPCM Dielectric	-0.02320406	Eh
Nuclear Repulsion	1771.21851499	Eh
Dispersion correction	-0.025494731	Eh

Report data

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