naftifine_CONF25_water

Title:	naftifine_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435957
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_CONF25_water
N	-3.255662	-1.380747	0.024610
C	-3.221795	0.021769	-0.375644
C	-2.052264	0.855725	0.107378
C	-0.945028	1.186526	-0.731713
C	0.156736	1.897706	-0.178328
C	-2.123957	-2.182757	-0.417218
C	-2.042553	1.289115	1.412042
C	-3.576840	-1.595934	1.419149
C	-0.872296	0.824309	-2.099413
C	0.132073	2.283980	1.180976
C	-0.953159	1.994911	1.957580
C	1.274089	2.204709	-0.990931
C	-0.806556	-1.890658	0.241438
C	0.217713	1.141573	-2.864191
C	1.307969	1.837657	-2.306673
C	0.347066	-1.792221	-0.418559
C	1.645484	-1.414646	0.145838
C	1.837958	-1.135480	1.503732
C	2.736290	-1.265491	-0.714107
C	3.070388	-0.716551	1.975224
C	3.972578	-0.846199	-0.242627
C	4.145498	-0.566714	1.105197
H	-4.142292	0.476738	-0.002856
H	-3.298358	0.060070	-1.462118
H	-2.022577	-2.083770	-1.501552
H	-2.388399	-3.229895	-0.231587
H	-2.896285	1.084285	2.046354
H	-2.811546	-1.281650	2.139086
H	-3.757045	-2.659568	1.586347
H	-4.495464	-1.064699	1.671868
H	-1.684117	0.279360	-2.560005
H	0.980552	2.818845	1.590468
H	-0.983406	2.304879	2.994028
H	2.106724	2.738422	-0.548389
H	-0.828392	-1.745069	1.317288
H	0.243463	0.852603	-3.906879
H	2.165807	2.078294	-2.920778
H	0.341794	-1.937418	-1.495886
H	1.017152	-1.234211	2.202911
H	2.608143	-1.470364	-1.770623
H	3.193666	-0.501507	3.028988
H	4.800140	-0.734740	-0.931308
H	5.105846	-0.234310	1.477106

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	1.458904
N1	C6	1.455743
N1	C8	1.447135
C2	C3	1.515452
C2	H23	1.092375
C2	H24	1.089842
C3	C7	1.374798
C3	C4	1.428102
C4	C9	1.416720
C4	C5	1.423340
C5	C10	1.413338
C5	C12	1.415292
C6	C13	1.501564
C6	H25	1.093552
C6	H26	1.095850
C7	H27	1.083128
C7	C11	1.408027
C8	H28	1.096704
C8	H30	1.090847
C8	H29	1.091671
C9	H31	1.080818
C9	C14	1.368818
C10	H32	1.083366
C10	C11	1.365431
C11	H33	1.082229
C12	H34	1.083501
C12	C15	1.366401
C13	H35	1.085876
C13	C16	1.332715
C14	H36	1.082296
C14	C15	1.408552
C15	H37	1.082089
C16	H38	1.087080
C16	C17	1.465263
C17	C18	1.399591
C17	C19	1.397000
C18	C20	1.384446
C18	H39	1.082738
C19	C21	1.387987
C19	H40	1.083799
C20	C22	1.391136
C20	H41	1.082525
C21	C22	1.387315
C21	H42	1.082388
C22	H43	1.082163

Solvation input


CPCM Dielectric	-0.02333292Eh
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	-867.66631916	Eh
Nuclear Repulsion	1768.62479258	Eh
Electronic Energy	-2636.29111174	Eh
One Electron Energy	-4688.09976979	Eh
Two Electron Energy	2051.80865806	Eh
Potential Energy	-1731.30516325	Eh
Kinetic Energy	863.63884409	Eh
Virial Ratio	2.00466338
Dispersion correction	-0.025788670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25221	6.18790	-0.06432
y	-5.20246	5.28143	0.07897
z	2.58202	-2.36741	0.21461
μ [Debye]			0.60381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66631916	Eh
Final Single Point Energy	-867.69210783
CPCM Dielectric	-0.02333292	Eh
Nuclear Repulsion	1768.62479258	Eh
Dispersion correction	-0.025788670	Eh

Report data

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