naftifine_CONF2_water

Title:	naftifine_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466689
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_CONF2_water
N	2.341429	-0.800246	-0.401399
C	2.010651	0.500918	-1.078719
C	1.906313	1.636458	-0.106257
C	0.745718	1.802026	0.706740
C	0.704182	2.886083	1.624983
C	2.056930	-1.989384	-1.282896
C	2.939696	2.532098	-0.005266
C	3.736448	-0.828875	0.095766
C	-0.375536	0.939827	0.642087
C	1.795787	3.781832	1.696844
C	2.888065	3.613080	0.895064
C	-0.434506	3.060088	2.445887
C	0.606025	-2.065425	-1.635335
C	-1.464264	1.133457	1.448414
C	-1.495696	2.201779	2.365451
C	-0.297175	-2.514722	-0.761208
C	-1.751207	-2.527908	-0.923986
C	-2.390357	-2.208683	-2.125832
C	-2.538384	-2.839513	0.186771
C	-3.772351	-2.195265	-2.205493
C	-3.923420	-2.822280	0.107806
C	-4.545121	-2.498309	-1.089271
H	1.080586	0.356712	-1.626932
H	2.798841	0.676604	-1.809283
H	2.381863	-2.862626	-0.718856
H	2.691771	-1.887302	-2.161347
H	3.813993	2.405978	-0.632073
H	3.895160	-0.003441	0.782937
H	4.414196	-0.745574	-0.749691
H	3.902350	-1.767752	0.616394
H	-0.393844	0.114039	-0.056700
H	1.748095	4.606943	2.397064
H	3.719131	4.303166	0.947875
H	-0.451861	3.890411	3.141703
H	0.313255	-1.687434	-2.607732
H	-2.306309	0.456698	1.379660
H	-2.361356	2.343223	2.999162
H	0.057890	-2.873202	0.202586
H	-1.810250	-1.968948	-3.007914
H	-2.056831	-3.091094	1.124357
H	-4.251788	-1.945067	-3.142877
H	-4.515089	-3.061276	0.981755
H	-5.625041	-2.482647	-1.155926
H	1.731977	-0.898683	0.415978

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	C2	1.503730
N1	C8	1.481240
N1	H44	1.024318
N1	C6	1.507324
C2	H24	1.088960
C2	C3	1.498673
C2	H23	1.089199
C3	C4	1.426660
C3	C7	1.371222
C4	C5	1.421293
C4	C9	1.415902
C5	C10	1.413907
C5	C12	1.414486
C6	C13	1.495032
C6	H25	1.089162
C6	H26	1.088632
C7	C11	1.407758
C7	H27	1.083138
C8	H28	1.085696
C8	H30	1.086309
C8	H29	1.086775
C9	C14	1.368570
C9	H31	1.081926
C10	C11	1.365430
C10	H32	1.083232
C11	H33	1.081517
C12	H34	1.083465
C12	C15	1.367219
C13	C16	1.334817
C13	H35	1.083581
C14	C15	1.408281
C14	H36	1.082483
C15	H37	1.082111
C16	H38	1.087878
C16	C17	1.463174
C17	C18	1.398160
C17	C19	1.396612
C18	H39	1.082620
C18	C20	1.384353
C19	H40	1.083630
C19	C21	1.387392
C20	C22	1.391029
C20	H41	1.082196
C21	H42	1.082117
C21	C22	1.387250
C22	H43	1.082088

Solvation input


CPCM Dielectric	-0.10880836Eh
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	-868.13938440	Eh
Nuclear Repulsion	1677.67097915	Eh
Electronic Energy	-2545.81036355	Eh
One Electron Energy	-4484.09065539	Eh
Two Electron Energy	1938.28029183	Eh
Potential Energy	-1732.11222742	Eh
Kinetic Energy	863.97284302	Eh
Virial Ratio	2.00482254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.35974	-4.28994	4.06980
y	-5.87649	4.53424	-1.34226
z	-2.78167	2.10148	-0.68020
μ [Debye]			11.02905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.1393844	Eh
Dispersion correction	-0.02146619	Eh
Final Single Point Energy	-868.16085059	Eh
CPCM Dielectric	-0.10880836	Eh
Nuclear Repulsion	1677.67097915	Eh

Report data

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