naftifine_CONF50_water

Title:	naftifine_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435944
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_CONF50_water
N	-2.778645	-1.665217	-0.098332
C	-2.637263	-0.275155	0.321400
C	-2.150017	0.632858	-0.781780
C	-0.997327	1.463032	-0.644542
C	-0.584216	2.259436	-1.751705
C	-1.527241	-2.244826	-0.579711
C	-2.849959	0.660192	-1.964149
C	-3.357824	-2.441568	0.981280
C	-0.227921	1.543743	0.545413
C	-1.331137	2.238357	-2.949985
C	-2.449840	1.460038	-3.048788
C	0.573140	3.067910	-1.640877
C	-0.372495	-2.200994	0.377547
C	0.880576	2.340825	0.625143
C	1.294157	3.108944	-0.481516
C	0.772313	-1.577850	0.093145
C	1.950829	-1.444483	0.953512
C	2.960574	-0.561287	0.563562
C	2.109436	-2.138161	2.157292
C	4.083642	-0.360778	1.352480
C	3.232652	-1.941431	2.944156
C	4.223756	-1.049990	2.548551
H	-2.002930	-0.191399	1.211089
H	-3.626164	0.068061	0.638788
H	-1.241911	-1.744051	-1.507793
H	-1.739984	-3.284400	-0.846906
H	-3.734729	0.046071	-2.071034
H	-3.478424	-3.479812	0.670049
H	-4.348113	-2.053800	1.225064
H	-2.770194	-2.435240	1.909228
H	-0.513201	0.970826	1.415538
H	-1.007474	2.852480	-3.781635
H	-3.033196	1.452953	-3.960198
H	0.877100	3.657292	-2.497667
H	-0.505024	-2.694630	1.336027
H	1.446778	2.379898	1.546449
H	2.177713	3.729239	-0.407593
H	0.856299	-1.081512	-0.870739
H	2.856796	-0.018695	-0.368719
H	1.354965	-2.842942	2.483688
H	4.848654	0.334310	1.031502
H	3.337043	-2.487848	3.872681
H	5.097156	-0.897024	3.168805

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	1.458916
N1	C6	1.460714
N1	C8	1.450425
C2	H23	1.095874
C2	C3	1.509603
C2	H24	1.093827
C3	C4	1.427136
C3	C7	1.374286
C4	C5	1.425037
C4	C9	1.419328
C5	C10	1.412165
C5	C12	1.416117
C6	H26	1.094243
C6	H25	1.092486
C6	C13	1.500567
C7	H27	1.082306
C7	C11	1.405806
C8	H28	1.090578
C8	H30	1.098379
C8	H29	1.091085
C9	C14	1.367648
C9	H31	1.080156
C10	C11	1.366396
C10	H32	1.083304
C11	H33	1.082138
C12	C15	1.365894
C12	H34	1.083444
C13	H35	1.086243
C13	C16	1.334083
C14	H36	1.082089
C14	C15	1.409166
C15	H37	1.082082
C16	H38	1.087418
C16	C17	1.465237
C17	C18	1.397026
C17	C19	1.398367
C18	C20	1.387039
C18	H39	1.083662
C19	H40	1.082810
C19	C21	1.385450
C20	H41	1.082320
C20	C22	1.387527
C21	C22	1.390488
C21	H42	1.082418
C22	H43	1.082100

Solvation input


CPCM Dielectric	-0.02054428Eh
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	-867.66905428	Eh
Nuclear Repulsion	1696.98437206	Eh
Electronic Energy	-2564.65342634	Eh
One Electron Energy	-4544.40282675	Eh
Two Electron Energy	1979.74940041	Eh
Potential Energy	-1731.29776327	Eh
Kinetic Energy	863.62870899	Eh
Virial Ratio	2.00467834
Dispersion correction	-0.022381383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78267	4.88167	0.09899
y	-7.21007	7.06607	-0.14399
z	4.05362	-3.59642	0.45720
μ [Debye]			1.24411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66905428	Eh
Final Single Point Energy	-867.69143566
CPCM Dielectric	-0.02054428	Eh
Nuclear Repulsion	1696.98437206	Eh
Dispersion correction	-0.022381383	Eh

Report data

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