naftifine_CONF21_gas

Title:	naftifine_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436105
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_CONF21_gas
N	-3.143819	-1.466836	0.026660
C	-3.012834	-0.038553	-0.203522
C	-1.726240	0.337799	-0.901799
C	-0.842172	1.341780	-0.415085
C	0.359179	1.605780	-1.129206
C	-2.266742	-1.949185	1.081755
C	-1.410574	-0.326233	-2.059497
C	-4.517910	-1.826921	0.290237
C	-1.075240	2.081735	0.769872
C	0.645815	0.884746	-2.307229
C	-0.227195	-0.057805	-2.766989
C	1.260322	2.580011	-0.644010
C	-0.822013	-1.897116	0.709118
C	-0.185162	3.019916	1.214588
C	0.998448	3.277605	0.499630
C	0.102045	-1.231107	1.397666
C	1.514463	-1.105029	1.037026
C	2.160585	-2.007153	0.188907
C	2.244228	-0.022963	1.527305
C	3.482332	-1.818562	-0.171858
C	3.568697	0.168023	1.166665
C	4.193074	-0.727418	0.312611
H	-3.146757	0.523117	0.732424
H	-3.843860	0.267341	-0.846039
H	-2.540366	-2.991680	1.276773
H	-2.427116	-1.405619	2.030476
H	-2.079199	-1.099745	-2.416072
H	-4.932895	-1.367811	1.202147
H	-4.605199	-2.908694	0.397426
H	-5.150598	-1.528860	-0.546733
H	-1.975315	1.914815	1.343922
H	1.568404	1.088165	-2.836606
H	-0.008616	-0.609802	-3.671737
H	2.174528	2.759522	-1.196214
H	-0.554084	-2.425154	-0.199970
H	-0.395632	3.571024	2.122004
H	1.696404	4.022187	0.858985
H	-0.214070	-0.657778	2.265312
H	1.627224	-2.872332	-0.183982
H	1.757514	0.691185	2.180413
H	3.965256	-2.530141	-0.829250
H	4.112184	1.020788	1.552567
H	5.227908	-0.583220	0.030926

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	1.444735
N1	C6	1.454356
N1	C2	1.452630
C2	H23	1.099729
C2	C3	1.511475
C2	H24	1.094077
C3	C7	1.371440
C3	C4	1.423532
C4	C9	1.416325
C4	C5	1.422290
C5	C12	1.413011
C5	C10	1.410599
C6	C13	1.492920
C6	H26	1.105104
C6	H25	1.095307
C7	H27	1.082832
C7	C11	1.404630
C8	H30	1.090712
C8	H29	1.090569
C8	H28	1.102077
C9	H31	1.080523
C9	C14	1.367551
C10	H32	1.082954
C10	C11	1.364525
C11	H33	1.082149
C12	C15	1.364964
C12	H34	1.083017
C13	H35	1.084920
C13	C16	1.330996
C14	C15	1.406592
C14	H36	1.082322
C15	H37	1.081980
C16	H38	1.086943
C16	C17	1.463175
C17	C18	1.396641
C17	C19	1.394201
C18	C20	1.383016
C18	H39	1.082615
C19	C21	1.385913
C19	H40	1.083258
C20	H41	1.082462
C20	C22	1.389410
C21	H42	1.082362
C21	C22	1.386026
C22	H43	1.082137

Total SCF energy

	Value	Units
Total Energy	-867.65675473	Eh
Nuclear Repulsion	1760.21611465	Eh
Electronic Energy	-2627.87286938	Eh
One Electron Energy	-4670.28451507	Eh
Two Electron Energy	2042.41164569	Eh
Potential Energy	-1731.33261385	Eh
Kinetic Energy	863.67585912	Eh
Virial Ratio	2.00460925
Dispersion correction	-0.025025180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12546	8.84702	-0.27844
y	-4.93665	4.95311	0.01646
z	3.14613	-3.06402	0.08211
μ [Debye]			0.73906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65675473	Eh
Final Single Point Energy	-867.68177991
Nuclear Repulsion	1760.21611465	Eh
Dispersion correction	-0.025025180	Eh

Report data

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