naftifine_CONF106_water

Title:	naftifine_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435995
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_CONF106_water
N	-0.403803	0.464545	0.810387
C	-1.011153	-0.006270	-0.428865
C	-1.343106	1.117186	-1.373908
C	-2.405438	2.029958	-1.105342
C	-2.638729	3.106623	-2.004350
C	-0.307077	-0.600428	1.805787
C	-0.595521	1.283403	-2.512009
C	0.876995	1.101809	0.578221
C	-3.255174	1.904484	0.021306
C	-1.831320	3.241213	-3.158265
C	-0.836233	2.341052	-3.411385
C	-3.680914	4.025639	-1.735488
C	0.639028	-1.714304	1.462039
C	-4.262204	2.802980	0.250095
C	-4.473987	3.882336	-0.631019
C	1.810747	-1.881442	2.078236
C	2.833093	-2.889611	1.781628
C	2.624508	-3.960571	0.906618
C	4.085788	-2.768621	2.387830
C	3.639520	-4.864373	0.639669
C	5.104048	-3.671635	2.118847
C	4.885575	-4.723841	1.241442
H	-1.917447	-0.561150	-0.170793
H	-0.361403	-0.713342	-0.965045
H	-1.313212	-1.002063	1.957761
H	-0.001041	-0.149903	2.753531
H	0.208826	0.587995	-2.720966
H	0.746952	2.018186	0.002420
H	1.601869	0.473629	0.042483
H	1.324717	1.382952	1.532498
H	-3.113828	1.084876	0.712044
H	-2.019277	4.063842	-3.837472
H	-0.222165	2.438471	-4.297081
H	-3.841439	4.846348	-2.424360
H	0.350003	-2.373259	0.648105
H	-4.901381	2.684858	1.115431
H	-5.267048	4.591359	-0.432984
H	2.071355	-1.187263	2.873990
H	1.661486	-4.096166	0.430608
H	4.264845	-1.948763	3.073442
H	3.457418	-5.686286	-0.040696
H	6.068108	-3.551753	2.595978
H	5.676211	-5.431300	1.028494

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	C6	1.460940
N1	C2	1.458179
N1	C8	1.449293
C2	H24	1.099825
C2	C3	1.505142
C2	H23	1.093555
C3	C4	1.426124
C3	C7	1.371782
C4	C5	1.421917
C4	C9	1.416732
C5	C12	1.415283
C5	C10	1.414759
C6	H25	1.093944
C6	H26	1.093092
C6	C13	1.501332
C7	C11	1.409057
C7	H27	1.083619
C8	H30	1.090936
C8	H28	1.090048
C8	H29	1.098666
C9	H31	1.081136
C9	C14	1.368849
C10	H32	1.083221
C10	C11	1.365488
C11	H33	1.082140
C12	C15	1.367243
C12	H34	1.083456
C13	H35	1.086391
C13	C16	1.334376
C14	C15	1.409334
C14	H36	1.082269
C15	H37	1.082071
C16	H38	1.087670
C16	C17	1.466142
C17	C19	1.396912
C17	C18	1.398608
C18	H39	1.082766
C18	C20	1.385052
C19	C21	1.387314
C19	H40	1.083648
C20	C22	1.390875
C20	H41	1.082404
C21	C22	1.387338
C21	H42	1.082330
C22	H43	1.082105

Solvation input


CPCM Dielectric	-0.02284113Eh
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	-867.67126205	Eh
Nuclear Repulsion	1576.83488057	Eh
Electronic Energy	-2444.50614262	Eh
One Electron Energy	-4303.92605702	Eh
Two Electron Energy	1859.41991441	Eh
Potential Energy	-1731.29155720	Eh
Kinetic Energy	863.62029516	Eh
Virial Ratio	2.00469068
Dispersion correction	-0.018308044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38997	-4.13173	0.25823
y	-2.43994	2.09897	-0.34096
z	3.49262	-3.62305	-0.13044
μ [Debye]			1.13660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67126205	Eh
Final Single Point Energy	-867.68957009
CPCM Dielectric	-0.02284113	Eh
Nuclear Repulsion	1576.83488057	Eh
Dispersion correction	-0.018308044	Eh

Report data

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