naftifine_CONF27_water

Title:	naftifine_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435956
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_CONF27_water
N	-3.181747	-1.457782	-0.530778
C	-3.225879	-0.013274	-0.325267
C	-2.090450	0.613595	0.458905
C	-1.019674	1.319984	-0.168499
C	0.055690	1.802997	0.629654
C	-2.024273	-1.946826	-1.266485
C	-2.072690	0.470331	1.826228
C	-3.455235	-2.237819	0.657836
C	-0.955255	1.549830	-1.564867
C	0.042690	1.591483	2.027109
C	-1.006966	0.945156	2.614273
C	1.139569	2.474364	0.015678
C	-0.704209	-1.877963	-0.554609
C	0.102797	2.208093	-2.131444
C	1.166751	2.675544	-1.335681
C	0.415071	-1.422932	-1.116648
C	1.710815	-1.235317	-0.460003
C	2.758828	-0.669576	-1.190571
C	1.938805	-1.537802	0.887290
C	3.988315	-0.409291	-0.602182
C	3.165813	-1.280887	1.474875
C	4.197973	-0.712505	0.735177
H	-4.160787	0.200622	0.198035
H	-3.325586	0.459042	-1.302463
H	-1.958182	-1.408727	-2.216089
H	-2.233117	-2.991403	-1.522834
H	-2.900800	-0.022757	2.320314
H	-2.688344	-2.197536	1.440745
H	-3.575776	-3.286495	0.379618
H	-4.393508	-1.908728	1.106589
H	-1.746496	1.193358	-2.209459
H	0.873365	1.954404	2.620392
H	-1.028304	0.794568	3.685789
H	1.953898	2.823878	0.639226
H	-0.694883	-2.216606	0.477187
H	0.124892	2.366510	-3.201792
H	2.002075	3.185922	-1.796848
H	0.374503	-1.087999	-2.149879
H	2.599377	-0.416478	-2.232249
H	1.149672	-1.968299	1.490811
H	4.781460	0.035135	-1.189521
H	3.318457	-1.520752	2.519390
H	5.153912	-0.508346	1.199566

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	1.456082
N1	C8	1.447776
N1	C2	1.459721
C2	H23	1.092543
C2	H24	1.089925
C2	C3	1.515615
C3	C7	1.374923
C3	C4	1.427999
C4	C9	1.416624
C4	C5	1.423642
C5	C10	1.413431
C5	C12	1.415095
C6	H25	1.093465
C6	C13	1.501359
C6	H26	1.095660
C7	H27	1.083062
C7	C11	1.407921
C8	H29	1.091630
C8	H28	1.096673
C8	H30	1.090888
C9	H31	1.081034
C9	C14	1.368866
C10	H32	1.083382
C10	C11	1.365386
C11	H33	1.082256
C12	H34	1.083561
C12	C15	1.366522
C13	H35	1.085988
C13	C16	1.332565
C14	C15	1.408456
C14	H36	1.082233
C15	H37	1.082094
C16	C17	1.464696
C16	H38	1.086919
C17	C19	1.399527
C17	C18	1.397184
C18	H39	1.083779
C18	C20	1.387656
C19	C21	1.384489
C19	H40	1.082726
C20	H41	1.082387
C20	C22	1.387236
C21	H42	1.082519
C21	C22	1.391246
C22	H43	1.082200

Solvation input


CPCM Dielectric	-0.02332342Eh
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	-867.66618071	Eh
Nuclear Repulsion	1770.51674443	Eh
Electronic Energy	-2638.18292514	Eh
One Electron Energy	-4691.87788176	Eh
Two Electron Energy	2053.69495661	Eh
Potential Energy	-1731.30547449	Eh
Kinetic Energy	863.63929377	Eh
Virial Ratio	2.00466270
Dispersion correction	-0.025928145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90130	5.85755	-0.04375
y	-6.17492	6.14566	-0.02926
z	0.22678	-0.00045	0.22633
μ [Debye]			0.59063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66618071	Eh
Final Single Point Energy	-867.69210886
CPCM Dielectric	-0.02332342	Eh
Nuclear Repulsion	1770.51674443	Eh
Dispersion correction	-0.025928145	Eh

Report data

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