naftifine_CONF34_water

Title:	naftifine_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435953
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_CONF34_water
N	-2.271539	-0.524730	0.979466
C	-1.509990	0.635257	1.429764
C	-0.859070	1.415202	0.317645
C	-1.622770	2.115412	-0.662708
C	-0.947400	2.786408	-1.720066
C	-1.511253	-1.432781	0.130359
C	0.510337	1.456202	0.242775
C	-2.858716	-1.198642	2.120764
C	-3.036700	2.191067	-0.622007
C	0.466241	2.773214	-1.767320
C	1.179906	2.133761	-0.794888
C	-1.698853	3.467522	-2.706358
C	-0.254040	-2.008467	0.712750
C	-3.736517	2.867456	-1.584866
C	-3.064245	3.504683	-2.646357
C	0.928477	-1.901324	0.105343
C	2.212217	-2.438988	0.562790
C	2.320733	-3.425688	1.547847
C	3.386520	-1.948510	-0.013488
C	3.562302	-3.893262	1.946893
C	4.629972	-2.413237	0.388653
C	4.723133	-3.389244	1.370918
H	-0.725143	0.351231	2.147164
H	-2.198226	1.281916	1.983184
H	-1.270983	-0.925923	-0.807775
H	-2.186187	-2.252281	-0.136622
H	1.096532	0.940580	0.993152
H	-3.440502	-2.058503	1.785280
H	-3.541470	-0.522033	2.638452
H	-2.128606	-1.554481	2.861410
H	-3.574518	1.710997	0.182525
H	0.969766	3.283740	-2.579278
H	2.261816	2.132715	-0.819916
H	-1.170451	3.964179	-3.511334
H	-0.338460	-2.537725	1.657919
H	-4.816483	2.913998	-1.531258
H	-3.630161	4.028249	-3.405731
H	0.975944	-1.336002	-0.822267
H	1.428646	-3.843422	1.997996
H	3.321234	-1.188888	-0.784043
H	3.625216	-4.661971	2.706422
H	5.526322	-2.015847	-0.069443
H	5.691121	-3.759460	1.681915

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	1.457249
N1	C2	1.458868
N1	C8	1.449654
C2	H23	1.100599
C2	C3	1.506260
C2	H24	1.094582
C3	C4	1.426402
C3	C7	1.372065
C4	C9	1.416537
C4	C5	1.422802
C5	C12	1.414698
C5	C10	1.414492
C6	H25	1.093037
C6	H26	1.094712
C6	C13	1.500393
C7	H27	1.082846
C7	C11	1.408600
C8	H28	1.091048
C8	H29	1.091766
C8	H30	1.099199
C9	C14	1.369067
C9	H31	1.080272
C10	H32	1.083259
C10	C11	1.365226
C11	H33	1.082200
C12	H34	1.083450
C12	C15	1.367215
C13	C16	1.333705
C13	H35	1.086547
C14	H36	1.082297
C14	C15	1.408819
C15	H37	1.082142
C16	H38	1.087337
C16	C17	1.465035
C17	C18	1.398460
C17	C19	1.397016
C18	H39	1.083030
C18	C20	1.385409
C19	H40	1.083994
C19	C21	1.387033
C20	H41	1.082477
C20	C22	1.390435
C21	H42	1.082226
C21	C22	1.387845
C22	H43	1.082026

Solvation input


CPCM Dielectric	-0.02090354Eh
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	-867.67014220	Eh
Nuclear Repulsion	1641.89306561	Eh
Electronic Energy	-2509.56320781	Eh
One Electron Energy	-4434.10134885	Eh
Two Electron Energy	1924.53814104	Eh
Potential Energy	-1731.29197884	Eh
Kinetic Energy	863.62183664	Eh
Virial Ratio	2.00468759
Dispersion correction	-0.020211459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73807	3.91674	0.17867
y	-5.82319	5.56728	-0.25591
z	5.77677	-5.41576	0.36101
μ [Debye]			1.21300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6701422	Eh
Final Single Point Energy	-867.69035366
CPCM Dielectric	-0.02090354	Eh
Nuclear Repulsion	1641.89306561	Eh
Dispersion correction	-0.020211459	Eh

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