naftifine_CONF4_water

Title:	naftifine_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466697
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF4_water
N	0.928705	-0.133251	-0.384972
C	2.141716	0.741606	-0.541662
C	2.431565	1.550591	0.685167
C	1.649680	2.696826	1.014577
C	1.942228	3.400661	2.214809
C	0.601280	-0.812101	-1.686228
C	3.460046	1.169511	1.509152
C	1.074235	-1.106348	0.721567
C	0.591631	3.172549	0.202250
C	3.005104	2.964236	3.039358
C	3.755225	1.877566	2.689902
C	1.167256	4.530057	2.566787
C	-0.757255	-1.415731	-1.658849
C	-0.140738	4.269820	0.568821
C	0.144191	4.955415	1.765454
C	-0.969884	-2.725187	-1.795944
C	-2.272351	-3.395314	-1.820426
C	-3.484707	-2.699769	-1.872620
C	-2.308845	-4.790762	-1.783267
C	-4.690186	-3.380906	-1.873421
C	-3.517149	-5.473595	-1.782970
C	-4.712787	-4.770883	-1.826267
H	1.963347	1.366141	-1.415913
H	2.970737	0.074054	-0.772355
H	1.383758	-1.547748	-1.869967
H	0.660862	-0.038916	-2.453352
H	4.054579	0.301633	1.250591
H	1.940628	-1.733321	0.525320
H	0.178879	-1.718080	0.776686
H	1.200718	-0.574862	1.659136
H	0.352690	2.684531	-0.734281
H	3.216091	3.508957	3.951831
H	4.571337	1.548902	3.319318
H	1.400432	5.054498	3.485813
H	-1.581684	-0.718216	-1.545319
H	-0.943327	4.615755	-0.069184
H	-0.444317	5.819537	2.043775
H	-0.107989	-3.380190	-1.889769
H	-3.493093	-1.618361	-1.920588
H	-1.378678	-5.345829	-1.749770
H	-5.618044	-2.825292	-1.915851
H	-3.523486	-6.555273	-1.750674
H	-5.657098	-5.299958	-1.828052
H	0.133471	0.471037	-0.157285

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C8	1.480718
N1	C6	1.503766
N1	C2	1.503769
N1	H44	1.024403
C2	H24	1.089092
C2	C3	1.497858
C2	H23	1.089116
C3	C7	1.371841
C3	C4	1.426082
C4	C9	1.416212
C4	C5	1.421803
C5	C12	1.414215
C5	C10	1.414232
C6	H25	1.089591
C6	H26	1.090800
C6	C13	1.486854
C7	C11	1.408064
C7	H27	1.083298
C8	H28	1.087311
C8	H30	1.085132
C8	H29	1.085779
C9	C14	1.369212
C9	H31	1.082749
C10	C11	1.365889
C10	H32	1.083441
C11	H33	1.081769
C12	H34	1.083521
C12	C15	1.367379
C13	H35	1.085863
C13	C16	1.333672
C14	H36	1.082068
C14	C15	1.408246
C15	H37	1.081902
C16	C17	1.464954
C16	H38	1.086598
C17	C18	1.398683
C17	C19	1.396420
C18	H39	1.082504
C18	C20	1.384604
C19	H40	1.083712
C19	C21	1.387898
C20	C22	1.390960
C20	H41	1.082325
C21	H42	1.082179
C21	C22	1.387526
C22	H43	1.082426

Solvation input


CPCM Dielectric	-0.11165801Eh
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	-868.14220854	Eh
Nuclear Repulsion	1587.72919415	Eh
Electronic Energy	-2455.87140269	Eh
One Electron Energy	-4304.29881737	Eh
Two Electron Energy	1848.42741468	Eh
Potential Energy	-1732.10491695	Eh
Kinetic Energy	863.96270841	Eh
Virial Ratio	2.00483759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.94727	0.72100	1.66827
y	-5.63810	5.32380	-0.31430
z	-2.55510	1.97483	-0.58027
μ [Debye]			4.56011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14220854	Eh
Dispersion correction	-0.01880687	Eh
Final Single Point Energy	-868.16101541	Eh
CPCM Dielectric	-0.11165801	Eh
Nuclear Repulsion	1587.72919415	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License