naftifine_CONF28_water

Title:	naftifine_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435955
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_CONF28_water
N	-2.238675	-0.672622	0.843243
C	-1.976764	-0.520668	-0.583447
C	-1.199932	0.720490	-0.934959
C	-1.750180	2.025642	-0.768208
C	-0.952964	3.160615	-1.082996
C	-1.035810	-0.635436	1.664158
C	0.071886	0.597097	-1.435201
C	-3.025956	-1.867707	1.073293
C	-3.075846	2.245197	-0.320311
C	0.361311	2.978684	-1.573187
C	0.858559	1.720437	-1.756306
C	-1.489823	4.458532	-0.912142
C	0.016956	-1.662564	1.364671
C	-3.572079	3.512717	-0.175716
C	-2.769911	4.634167	-0.465295
C	1.288937	-1.336995	1.129348
C	2.402208	-2.249423	0.855546
C	3.571344	-1.729094	0.294783
C	2.354144	-3.618985	1.132835
C	4.652870	-2.547575	0.004626
C	3.435452	-4.436602	0.845978
C	4.589311	-3.906491	0.279750
H	-2.945533	-0.509506	-1.092366
H	-1.434997	-1.387542	-0.991660
H	-1.359310	-0.752227	2.703520
H	-0.592154	0.361339	1.599233
H	0.489200	-0.392076	-1.577040
H	-3.220529	-1.985543	2.139961
H	-2.557902	-2.794277	0.713726
H	-3.990992	-1.777632	0.571926
H	-3.709505	1.400397	-0.093368
H	0.959755	3.850777	-1.807090
H	1.859311	1.576801	-2.142076
H	-0.867488	5.313390	-1.148381
H	-0.291285	-2.704570	1.359595
H	-4.589259	3.657447	0.164504
H	-3.171690	5.630688	-0.336967
H	1.549202	-0.281430	1.109472
H	3.627495	-0.668293	0.079619
H	1.472264	-4.049294	1.591012
H	5.546393	-2.122575	-0.433917
H	3.382540	-5.493272	1.074528
H	5.433411	-4.547641	0.062418

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	C8	1.449470
N1	C6	1.456766
N1	C2	1.458469
C2	C3	1.505823
C2	H24	1.100736
C2	H23	1.094366
C3	C4	1.426184
C3	C7	1.372220
C4	C5	1.422255
C4	C9	1.416406
C5	C12	1.414920
C5	C10	1.414463
C6	H26	1.092980
C6	H25	1.094790
C6	C13	1.501000
C7	C11	1.408494
C7	H27	1.082928
C8	H28	1.090653
C8	H29	1.098588
C8	H30	1.091227
C9	C14	1.368854
C9	H31	1.080145
C10	C11	1.365274
C10	H32	1.083232
C11	H33	1.082106
C12	H34	1.083463
C12	C15	1.367167
C13	C16	1.333907
C13	H35	1.086653
C14	H36	1.082290
C14	C15	1.408893
C15	H37	1.082104
C16	H38	1.087359
C16	C17	1.465218
C17	C18	1.397167
C17	C19	1.398177
C18	H39	1.083858
C18	C20	1.387011
C19	H40	1.082961
C19	C21	1.385645
C20	H41	1.082279
C20	C22	1.387943
C21	C22	1.390332
C21	H42	1.082398
C22	H43	1.082040

Solvation input


CPCM Dielectric	-0.02103864Eh
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	-867.67050350	Eh
Nuclear Repulsion	1637.04498937	Eh
Electronic Energy	-2504.71549287	Eh
One Electron Energy	-4424.40229269	Eh
Two Electron Energy	1919.68679982	Eh
Potential Energy	-1731.29715667	Eh
Kinetic Energy	863.62665317	Eh
Virial Ratio	2.00468241
Dispersion correction	-0.020012571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.96359	4.04672	0.08313
y	-7.29775	6.83274	-0.46501
z	3.39936	-3.43548	-0.03612
μ [Debye]			1.20419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6705035	Eh
Final Single Point Energy	-867.69051607
CPCM Dielectric	-0.02103864	Eh
Nuclear Repulsion	1637.04498937	Eh
Dispersion correction	-0.020012571	Eh

Report data

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