naftifine_CONF74_water

Title:	naftifine_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435936
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_CONF74_water
N	-1.479844	-0.052049	1.230323
C	-0.859018	1.265053	1.133098
C	-0.791385	1.815854	-0.265465
C	-1.965194	2.179997	-0.989344
C	-1.835523	2.680024	-2.314424
C	-0.904188	-1.050562	0.334287
C	0.433710	1.984958	-0.859891
C	-1.459127	-0.495303	2.609721
C	-3.265361	2.085183	-0.436118
C	-0.549602	2.821713	-2.886735
C	0.563003	2.489432	-2.168955
C	-2.995371	3.040557	-3.039684
C	0.551137	-1.357866	0.530828
C	-4.369356	2.447304	-1.160423
C	-4.236963	2.924776	-2.479201
C	0.994108	-2.511483	1.033802
C	2.392587	-2.899339	1.243478
C	2.666531	-4.076340	1.944013
C	3.472891	-2.147078	0.770016
C	3.971838	-4.485636	2.176652
C	4.775841	-2.555370	1.000785
C	5.033230	-3.725824	1.706480
H	0.160067	1.267039	1.547787
H	-1.436374	1.943271	1.769098
H	-1.064210	-0.717577	-0.694904
H	-1.485565	-1.968231	0.452863
H	1.329237	1.721350	-0.309688
H	-1.937628	-1.471762	2.696435
H	-2.022680	0.203286	3.230555
H	-0.451286	-0.578524	3.039280
H	-3.391489	1.720336	0.572761
H	-0.463509	3.205207	-3.896147
H	1.548723	2.606283	-2.599790
H	-2.881193	3.415382	-4.049732
H	1.258265	-0.585856	0.241835
H	-5.353332	2.367082	-0.717071
H	-5.118032	3.204210	-3.041856
H	0.261383	-3.258282	1.330980
H	1.843323	-4.677167	2.312338
H	3.299600	-1.237379	0.208981
H	4.158311	-5.400826	2.723521
H	5.597104	-1.959398	0.624175
H	6.052744	-4.042729	1.882839

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	1.459327
N1	C8	1.449014
N1	C6	1.459893
C2	H24	1.094448
C2	C3	1.504638
C2	H23	1.100230
C3	C4	1.426334
C3	C7	1.372150
C4	C5	1.422209
C4	C9	1.416151
C5	C12	1.414650
C5	C10	1.414641
C6	H25	1.093490
C6	H26	1.092784
C6	C13	1.500345
C7	H27	1.083596
C7	C11	1.408850
C8	H29	1.091354
C8	H28	1.090850
C8	H30	1.098722
C9	C14	1.369144
C9	H31	1.080212
C10	H32	1.083232
C10	C11	1.365104
C11	H33	1.082089
C12	H34	1.083387
C12	C15	1.367149
C13	H35	1.086069
C13	C16	1.334181
C14	H36	1.082222
C14	C15	1.408788
C15	H37	1.082103
C16	C17	1.466336
C16	H38	1.087616
C17	C19	1.398971
C17	C18	1.396827
C18	C20	1.387613
C18	H39	1.083664
C19	H40	1.082748
C19	C21	1.384787
C20	H41	1.082317
C20	C22	1.387418
C21	C22	1.390761
C21	H42	1.082354
C22	H43	1.082100

Solvation input


CPCM Dielectric	-0.02190054Eh
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	-867.67077063	Eh
Nuclear Repulsion	1606.15728530	Eh
Electronic Energy	-2473.82805593	Eh
One Electron Energy	-4362.47917513	Eh
Two Electron Energy	1888.65111920	Eh
Potential Energy	-1731.29605809	Eh
Kinetic Energy	863.62528746	Eh
Virial Ratio	2.00468430
Dispersion correction	-0.019006066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00806	0.37511	0.36705
y	-3.99301	3.97230	-0.02071
z	6.93392	-6.74849	0.18543
μ [Debye]			1.04659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67077063	Eh
Final Single Point Energy	-867.6897767
CPCM Dielectric	-0.02190054	Eh
Nuclear Repulsion	1606.1572853	Eh
Dispersion correction	-0.019006066	Eh

Report data

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