naftifine_CONF105_gas

Title:	naftifine_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436129
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_CONF105_gas
N	-0.418414	0.433854	0.675887
C	-0.883145	-0.029912	-0.615152
C	-1.304951	1.089980	-1.530502
C	-2.409492	1.931796	-1.211512
C	-2.803389	2.933937	-2.137183
C	-0.316958	-0.623021	1.667086
C	-0.635521	1.285222	-2.709618
C	0.768952	1.252404	0.593451
C	-3.148341	1.801627	-0.011720
C	-2.080360	3.093977	-3.341099
C	-1.015621	2.289172	-3.620578
C	-3.916881	3.752539	-1.841554
C	0.731522	-1.665482	1.398128
C	-4.224515	2.605813	0.243704
C	-4.617388	3.591743	-0.680265
C	1.849774	-1.785019	2.112787
C	2.941636	-2.740874	1.911570
C	3.980086	-2.781224	2.841895
C	3.001301	-3.617150	0.825160
C	5.038061	-3.665233	2.701235
C	4.056056	-4.499929	0.681888
C	5.080258	-4.530107	1.619771
H	-1.737648	-0.694374	-0.443854
H	-0.127846	-0.633626	-1.144921
H	-1.299056	-1.102402	1.743123
H	-0.124774	-0.156814	2.637843
H	0.206767	0.647365	-2.950519
H	0.576488	2.124083	-0.031127
H	1.645302	0.728287	0.185995
H	1.032561	1.614270	1.588175
H	-2.838775	1.073724	0.723545
H	-2.386239	3.864367	-4.038558
H	-0.460903	2.413291	-4.541181
H	-4.208942	4.512573	-2.556195
H	0.550105	-2.329769	0.558169
H	-4.776029	2.489023	1.167428
H	-5.469768	4.222765	-0.465648
H	1.986935	-1.105637	2.951085
H	3.955827	-2.108568	3.691015
H	2.219558	-3.607848	0.076699
H	5.830702	-3.676522	3.437733
H	4.082826	-5.168190	-0.168891
H	5.904792	-5.220866	1.504068

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	1.452499
N1	C2	1.448391
N1	C8	1.444527
C2	H24	1.102544
C2	C3	1.506633
C2	H23	1.095914
C3	C7	1.369880
C3	C4	1.424928
C4	C9	1.415042
C4	C5	1.419968
C5	C12	1.413283
C5	C10	1.413435
C6	H25	1.095493
C6	H26	1.093916
C6	C13	1.502789
C7	C11	1.407920
C7	H27	1.083671
C8	H30	1.090831
C8	H29	1.099413
C8	H28	1.089479
C9	H31	1.079948
C9	C14	1.367519
C10	C11	1.363631
C10	H32	1.083287
C11	H33	1.081955
C12	C15	1.365708
C12	H34	1.083357
C13	H35	1.086149
C13	C16	1.332484
C14	C15	1.407169
C14	H36	1.082162
C15	H37	1.082036
C16	H38	1.087712
C16	C17	1.465029
C17	C18	1.394816
C17	C19	1.397035
C18	C20	1.385846
C18	H39	1.083540
C19	C21	1.382872
C19	H40	1.082314
C20	C22	1.385407
C20	H41	1.082052
C21	C22	1.389073
C21	H42	1.082180
C22	H43	1.081846

Total SCF energy

	Value	Units
Total Energy	-867.66176880	Eh
Nuclear Repulsion	1575.97036452	Eh
Electronic Energy	-2443.63213332	Eh
One Electron Energy	-4301.28505487	Eh
Two Electron Energy	1857.65292155	Eh
Potential Energy	-1731.31800175	Eh
Kinetic Energy	863.65623295	Eh
Virial Ratio	2.00463788
Dispersion correction	-0.018320517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28909	-4.03537	0.25372
y	-1.99715	1.81221	-0.18494
z	3.67275	-3.64645	0.02630
μ [Debye]			0.80085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6617688	Eh
Final Single Point Energy	-867.68008931
Nuclear Repulsion	1575.97036452	Eh
Dispersion correction	-0.018320517	Eh

Report data

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