naftifine_CONF161_water

Title:	naftifine_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435976
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_CONF161_water
N	-1.371081	-0.841570	0.534326
C	-2.511738	-0.371747	-0.248952
C	-2.242119	0.749002	-1.233182
C	-2.385778	2.129780	-0.898177
C	-2.035182	3.117830	-1.862828
C	-0.322653	-1.414513	-0.297480
C	-1.815649	0.419583	-2.497876
C	-0.838394	0.163328	1.432723
C	-2.883574	2.578772	0.351226
C	-1.576951	2.721280	-3.139015
C	-1.480989	1.395841	-3.453934
C	-2.157210	4.489579	-1.536960
C	0.685352	-2.166129	0.510608
C	-3.000002	3.912575	0.634336
C	-2.623793	4.883053	-0.314497
C	1.995179	-1.920758	0.452675
C	3.059328	-2.613110	1.183777
C	4.385497	-2.245382	0.943379
C	2.815942	-3.621875	2.122028
C	5.434273	-2.860037	1.612293
C	3.861870	-4.234937	2.791164
C	5.176952	-3.857848	2.541269
H	-3.304843	-0.095606	0.447014
H	-2.891009	-1.227702	-0.811342
H	0.195600	-0.662204	-0.910868
H	-0.798258	-2.112176	-0.994898
H	-1.735017	-0.625544	-2.772674
H	-0.353792	1.009161	0.927469
H	-0.097642	-0.283940	2.094281
H	-1.632269	0.557257	2.064733
H	-3.188111	1.861927	1.100149
H	-1.315883	3.483658	-3.862849
H	-1.148353	1.088256	-4.436638
H	-1.875653	5.225635	-2.280321
H	0.294499	-2.952649	1.149207
H	-3.385937	4.225187	1.595762
H	-2.713128	5.934488	-0.074964
H	2.336488	-1.120734	-0.199617
H	4.596036	-1.465700	0.220643
H	1.801297	-3.932010	2.337780
H	6.452852	-2.556577	1.407927
H	3.650895	-5.011548	3.515004
H	5.991220	-4.336959	3.069031

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	C2	1.461286
N1	C8	1.449377
N1	C6	1.455804
C2	H23	1.090705
C2	C3	1.515745
C2	H24	1.092148
C3	C4	1.428081
C3	C7	1.374716
C4	C5	1.424680
C4	C9	1.417887
C5	C12	1.415195
C5	C10	1.412756
C6	H25	1.100364
C6	H26	1.095137
C6	C13	1.494659
C7	C11	1.406813
C7	H27	1.083654
C8	H29	1.089230
C8	H28	1.097977
C8	H30	1.088510
C9	C14	1.368480
C9	H31	1.080507
C10	H32	1.083195
C10	C11	1.365713
C11	H33	1.082110
C12	C15	1.366359
C12	H34	1.083346
C13	C16	1.333870
C13	H35	1.085904
C14	C15	1.408419
C14	H36	1.082133
C15	H37	1.082069
C16	H38	1.087205
C16	C17	1.465017
C17	C18	1.397047
C17	C19	1.398985
C18	H39	1.083780
C18	C20	1.387508
C19	H40	1.082699
C19	C21	1.384758
C20	H41	1.082292
C20	C22	1.387385
C21	C22	1.390714
C21	H42	1.082395
C22	H43	1.082179

Solvation input


CPCM Dielectric	-0.02205242Eh
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	-867.67155307	Eh
Nuclear Repulsion	1584.05733584	Eh
Electronic Energy	-2451.72888891	Eh
One Electron Energy	-4318.23994601	Eh
Two Electron Energy	1866.51105711	Eh
Potential Energy	-1731.30341788	Eh
Kinetic Energy	863.63186481	Eh
Virial Ratio	2.00467756
Dispersion correction	-0.018618892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80458	-0.79993	0.00465
y	-2.83461	3.06468	0.23007
z	3.35252	-3.56382	-0.21131
μ [Debye]			0.79410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67155307	Eh
Final Single Point Energy	-867.69017196
CPCM Dielectric	-0.02205242	Eh
Nuclear Repulsion	1584.05733584	Eh
Dispersion correction	-0.018618892	Eh

Report data

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