naftifine_CONF52_water

Title:	naftifine_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435943
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_CONF52_water
N	-2.701693	-1.740688	-0.275050
C	-2.088411	-0.940396	-1.329259
C	-2.069571	0.537740	-1.022662
C	-0.875831	1.318974	-1.062587
C	-0.946852	2.705339	-0.739615
C	-2.015511	-1.610117	1.007245
C	-3.255838	1.155536	-0.706751
C	-2.793911	-3.122797	-0.705568
C	0.395142	0.791589	-1.410588
C	-2.190272	3.287477	-0.409992
C	-3.324768	2.526143	-0.402252
C	0.231675	3.490136	-0.751772
C	-0.555936	-1.956358	1.005813
C	1.515241	1.576485	-1.419649
C	1.438780	2.942118	-1.080812
C	0.392792	-1.086355	1.356272
C	1.841454	-1.308806	1.363743
C	2.684331	-0.205587	1.522213
C	2.426934	-2.568286	1.199586
C	4.064093	-0.347954	1.500635
C	3.804610	-2.711728	1.180381
C	4.630765	-1.602792	1.327473
H	-2.680296	-1.094552	-2.236115
H	-1.084706	-1.305711	-1.573251
H	-2.541375	-2.254988	1.717871
H	-2.142548	-0.587962	1.371648
H	-4.168768	0.574536	-0.689733
H	-1.829917	-3.582765	-0.961755
H	-3.428898	-3.192946	-1.590119
H	-3.253082	-3.726485	0.077948
H	0.495761	-0.250647	-1.675964
H	-2.229205	4.343394	-0.171316
H	-4.281213	2.971211	-0.160690
H	0.156714	4.540013	-0.494869
H	-0.288259	-2.961619	0.692593
H	2.470245	1.142887	-1.686256
H	2.333419	3.550743	-1.086219
H	0.085411	-0.083105	1.641534
H	2.248762	0.777698	1.656238
H	1.805314	-3.448153	1.090204
H	4.695999	0.522619	1.619585
H	4.237775	-3.695359	1.052233
H	5.706498	-1.719125	1.310682

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	1.458746
N1	C6	1.460197
N1	C8	1.450543
C2	C3	1.509716
C2	H23	1.093837
C2	H24	1.095633
C3	C4	1.427213
C3	C7	1.374300
C4	C5	1.425259
C4	C9	1.419370
C5	C10	1.411959
C5	C12	1.415973
C6	C13	1.500081
C6	H25	1.094249
C6	H26	1.092579
C7	H27	1.082262
C7	C11	1.405715
C8	H29	1.091128
C8	H28	1.098402
C8	H30	1.090493
C9	C14	1.367759
C9	H31	1.080187
C10	H32	1.083256
C10	C11	1.366298
C11	H33	1.082231
C12	H34	1.083448
C12	C15	1.365904
C13	H35	1.086420
C13	C16	1.334096
C14	H36	1.082183
C14	C15	1.409117
C15	H37	1.082050
C16	C17	1.465661
C16	H38	1.087367
C17	C18	1.397371
C17	C19	1.398579
C18	H39	1.083758
C18	C20	1.387255
C19	C21	1.385257
C19	H40	1.082840
C20	C22	1.387703
C20	H41	1.082290
C21	H42	1.082397
C21	C22	1.390650
C22	H43	1.082135

Solvation input


CPCM Dielectric	-0.02061747Eh
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	-867.66931135	Eh
Nuclear Repulsion	1692.68324816	Eh
Electronic Energy	-2560.35255951	Eh
One Electron Energy	-4535.79214281	Eh
Two Electron Energy	1975.43958331	Eh
Potential Energy	-1731.29454125	Eh
Kinetic Energy	863.62522991	Eh
Virial Ratio	2.00468268
Dispersion correction	-0.022149028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35409	3.63464	0.28055
y	-8.94068	8.56331	-0.37737
z	-0.16799	0.03979	-0.12820
μ [Debye]			1.23884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66931135	Eh
Final Single Point Energy	-867.69146037
CPCM Dielectric	-0.02061747	Eh
Nuclear Repulsion	1692.68324816	Eh
Dispersion correction	-0.022149028	Eh

Report data

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