naftifine_CONF181_water

Title:	naftifine_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435971
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_CONF181_water
N	-1.553409	-0.962858	0.156980
C	-0.711078	0.226826	0.069104
C	-1.066021	1.114508	-1.096576
C	-1.752057	2.356297	-0.945934
C	-2.031319	3.137230	-2.104460
C	-1.070974	-1.837361	1.219628
C	-0.700461	0.706625	-2.356611
C	-2.935174	-0.608861	0.418867
C	-2.173334	2.864717	0.309671
C	-1.641222	2.667225	-3.377988
C	-0.988123	1.473091	-3.500504
C	-2.697463	4.379117	-1.967435
C	0.312113	-2.346450	0.975505
C	-2.816806	4.068142	0.409873
C	-3.082415	4.838712	-0.739870
C	1.285203	-2.284326	1.885679
C	2.654925	-2.787594	1.742588
C	3.444664	-2.923859	2.886764
C	3.217220	-3.127252	0.507694
C	4.745073	-3.401362	2.807642
C	4.516982	-3.599684	0.427571
C	5.286826	-3.743063	1.576614
H	0.320901	-0.103117	-0.069369
H	-0.714366	0.786922	1.015405
H	-1.753949	-2.691608	1.270838
H	-1.113661	-1.346816	2.206127
H	-0.163932	-0.227340	-2.476245
H	-3.069746	-0.048900	1.355869
H	-3.541775	-1.513213	0.483767
H	-3.342395	-0.005579	-0.392869
H	-1.986795	2.298653	1.211335
H	-1.864080	3.269202	-4.251063
H	-0.684061	1.112949	-4.474622
H	-2.898475	4.960755	-2.859352
H	0.489743	-2.812262	0.010180
H	-3.124671	4.432561	1.381232
H	-3.587462	5.791251	-0.646092
H	1.059706	-1.830668	2.847491
H	3.029638	-2.656500	3.851659
H	2.643511	-3.009625	-0.403194
H	5.335826	-3.502815	3.708881
H	4.935533	-3.851564	-0.538505
H	6.303072	-4.109074	1.509508

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	1.450232
N1	C6	1.458328
N1	C2	1.460340
C2	H23	1.092254
C2	H24	1.099638
C2	C3	1.507572
C3	C4	1.426667
C3	C7	1.373933
C4	C5	1.424790
C4	C9	1.418629
C5	C10	1.412428
C5	C12	1.415912
C6	H26	1.102559
C6	H25	1.094904
C6	C13	1.493887
C7	C11	1.406667
C7	H27	1.083728
C8	H30	1.090272
C8	H29	1.090885
C8	H28	1.099836
C9	C14	1.368331
C9	H31	1.080844
C10	C11	1.366567
C10	H32	1.083652
C11	H33	1.082156
C12	C15	1.366137
C12	H34	1.083616
C13	C16	1.333859
C13	H35	1.086456
C14	C15	1.409339
C14	H36	1.082183
C15	H37	1.082219
C16	C17	1.466251
C16	H38	1.087077
C17	C18	1.396923
C17	C19	1.398752
C18	C20	1.387564
C18	H39	1.083859
C19	C21	1.385277
C19	H40	1.082910
C20	C22	1.387691
C20	H41	1.082365
C21	H42	1.082558
C21	C22	1.390510
C22	H43	1.082231

Solvation input


CPCM Dielectric	-0.02232791Eh
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	-867.67218764	Eh
Nuclear Repulsion	1578.25487600	Eh
Electronic Energy	-2445.92706363	Eh
One Electron Energy	-4306.67055195	Eh
Two Electron Energy	1860.74348831	Eh
Potential Energy	-1731.28206238	Eh
Kinetic Energy	863.60987474	Eh
Virial Ratio	2.00470387
Dispersion correction	-0.018018767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23557	3.12410	-0.11147
y	-4.44097	4.57754	0.13657
z	4.67212	-4.23578	0.43634
μ [Debye]			1.19619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67218764	Eh
Final Single Point Energy	-867.69020641
CPCM Dielectric	-0.02232791	Eh
Nuclear Repulsion	1578.254876	Eh
Dispersion correction	-0.018018767	Eh

Report data

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