naftifine_CONF15_water

Title:	naftifine_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435981
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_CONF15_water
N	-3.144764	-1.558914	-0.045727
C	-2.963188	-0.122456	-0.239018
C	-1.697670	0.252334	-0.978385
C	-0.770131	1.217522	-0.483708
C	0.405117	1.499107	-1.237337
C	-2.283332	-2.074116	1.015282
C	-1.444756	-0.344389	-2.189155
C	-4.528833	-1.825038	0.302676
C	-0.935675	1.897134	0.749013
C	0.623658	0.845989	-2.470700
C	-0.289780	-0.054463	-2.938704
C	1.356869	2.418820	-0.736259
C	-0.832842	-1.959991	0.689765
C	-0.002220	2.788393	1.204911
C	1.161099	3.054261	0.457510
C	0.041449	-1.305609	1.453657
C	1.446392	-1.044625	1.133459
C	2.176871	-0.191288	1.963305
C	2.076202	-1.549009	-0.009817
C	3.485152	0.159305	1.660780
C	3.379642	-1.197281	-0.314479
C	4.091956	-0.339651	0.517683
H	-3.040016	0.405409	0.719552
H	-3.807729	0.233481	-0.834665
H	-2.537036	-3.130274	1.152329
H	-2.487347	-1.575467	1.977354
H	-2.145357	-1.070193	-2.580259
H	-4.681662	-2.896869	0.432510
H	-5.191254	-1.491854	-0.496599
H	-4.847776	-1.328150	1.230757
H	-1.812558	1.718250	1.354151
H	1.522643	1.069083	-3.032734
H	-0.130381	-0.554940	-3.885054
H	2.249053	2.610338	-1.320403
H	-0.516561	-2.427749	-0.236902
H	-0.158338	3.291074	2.150496
H	1.895343	3.755582	0.831695
H	-0.319578	-0.838170	2.365939
H	1.705159	0.214602	2.850501
H	1.542853	-2.211735	-0.679639
H	4.027255	0.828570	2.316261
H	3.844495	-1.592724	-1.208441
H	5.109616	-0.064282	0.273886

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	1.451845
N1	C6	1.460561
N1	C2	1.460734
C2	H23	1.096996
C2	C3	1.512834
C2	H24	1.093040
C3	C7	1.373320
C3	C4	1.427103
C4	C9	1.417349
C4	C5	1.424238
C5	C12	1.415197
C5	C10	1.412624
C6	C13	1.490942
C6	H26	1.102658
C6	H25	1.094814
C7	H27	1.081941
C7	C11	1.407072
C8	H29	1.090254
C8	H28	1.090429
C8	H30	1.099980
C9	H31	1.080331
C9	C14	1.368767
C10	H32	1.083433
C10	C11	1.365361
C11	H33	1.082342
C12	C15	1.366454
C12	H34	1.083465
C13	H35	1.085147
C13	C16	1.332716
C14	H36	1.082216
C14	C15	1.408050
C15	H37	1.082118
C16	C17	1.464413
C16	H38	1.086783
C17	C18	1.396577
C17	C19	1.399337
C18	C20	1.387817
C18	H39	1.083686
C19	C21	1.384011
C19	H40	1.082741
C20	H41	1.082334
C20	C22	1.387025
C21	H42	1.082419
C21	C22	1.391192
C22	H43	1.082080

Solvation input


CPCM Dielectric	-0.02316871Eh
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	-867.66843639	Eh
Nuclear Repulsion	1768.96082998	Eh
Electronic Energy	-2636.62926637	Eh
One Electron Energy	-4689.12679725	Eh
Two Electron Energy	2052.49753088	Eh
Potential Energy	-1731.31488423	Eh
Kinetic Energy	863.64644784	Eh
Virial Ratio	2.00465698
Dispersion correction	-0.025604915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19843	8.72980	-0.46863
y	-4.65538	4.78706	0.13168
z	3.35194	-2.98388	0.36807
μ [Debye]			1.55118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66843639	Eh
Final Single Point Energy	-867.69404131
CPCM Dielectric	-0.02316871	Eh
Nuclear Repulsion	1768.96082998	Eh
Dispersion correction	-0.025604915	Eh

Report data

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