naftifine_CONF104_gas

Title:	naftifine_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436130
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_CONF104_gas
N	-0.636771	0.190357	0.650593
C	-0.011496	1.033349	-0.347974
C	-0.969958	1.480481	-1.420119
C	-2.079423	2.321737	-1.118000
C	-2.940707	2.732858	-2.169218
C	0.183080	-0.011264	1.832062
C	-0.766462	1.082599	-2.715157
C	-1.163193	-1.041456	0.110332
C	-2.353997	2.782512	0.191562
C	-2.692583	2.287737	-3.487947
C	-1.627399	1.479650	-3.755955
C	-4.029980	3.585671	-1.880635
C	1.447609	-0.791774	1.613708
C	-3.410668	3.614847	0.437805
C	-4.260791	4.022287	-0.607190
C	1.643194	-2.026067	2.076204
C	2.824467	-2.870230	1.881879
C	2.781569	-4.199123	2.303225
C	4.001293	-2.408713	1.287455
C	3.867053	-5.043357	2.129093
C	5.085909	-3.248494	1.112784
C	5.024746	-4.571615	1.531714
H	0.843390	0.543115	-0.842682
H	0.396789	1.911904	0.164559
H	-0.429297	-0.514804	2.585879
H	0.427621	0.975495	2.240544
H	0.076558	0.441646	-2.944503
H	-0.400655	-1.697357	-0.333694
H	-1.907888	-0.824013	-0.654415
H	-1.661819	-1.602320	0.902113
H	-1.732913	2.452221	1.011100
H	-3.359181	2.601009	-4.282211
H	-1.438032	1.139921	-4.765560
H	-4.680524	3.892736	-2.690666
H	2.216229	-0.310726	1.015566
H	-3.600477	3.957796	1.446503
H	-5.095400	4.678561	-0.398658
H	0.843510	-2.481459	2.656076
H	1.880421	-4.577560	2.771225
H	4.077703	-1.378700	0.963990
H	3.807174	-6.071263	2.461867
H	5.987840	-2.868444	0.651013
H	5.875324	-5.226231	1.395964

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	1.444426
N1	C2	1.448703
N1	C6	1.452128
C2	H24	1.096014
C2	H23	1.102676
C2	C3	1.506012
C3	C4	1.424746
C3	C7	1.369980
C4	C5	1.419820
C4	C9	1.415153
C5	C12	1.413183
C5	C10	1.413770
C6	C13	1.501968
C6	H26	1.095605
C6	H25	1.093983
C7	C11	1.407879
C7	H27	1.083560
C8	H28	1.099468
C8	H29	1.089353
C8	H30	1.090923
C9	H31	1.080037
C9	C14	1.367469
C10	C11	1.363616
C10	H32	1.083212
C11	H33	1.081932
C12	C15	1.365858
C12	H34	1.083350
C13	H35	1.086259
C13	C16	1.332530
C14	H36	1.082180
C14	C15	1.407384
C15	H37	1.082014
C16	C17	1.464848
C16	H38	1.087717
C17	C19	1.396874
C17	C18	1.394751
C18	C20	1.386120
C18	H39	1.083654
C19	H40	1.082310
C19	C21	1.382799
C20	H41	1.082088
C20	C22	1.385516
C21	H42	1.082197
C21	C22	1.389206
C22	H43	1.081866

Total SCF energy

	Value	Units
Total Energy	-867.66178126	Eh
Nuclear Repulsion	1577.13368244	Eh
Electronic Energy	-2444.79546370	Eh
One Electron Energy	-4303.62042958	Eh
Two Electron Energy	1858.82496588	Eh
Potential Energy	-1731.31875308	Eh
Kinetic Energy	863.65697183	Eh
Virial Ratio	2.00463704
Dispersion correction	-0.018330605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00119	-1.78767	0.21351
y	-4.66528	4.44763	-0.21765
z	3.11250	-3.10208	0.01042
μ [Debye]			0.77543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66178126	Eh
Final Single Point Energy	-867.68011186
Nuclear Repulsion	1577.13368244	Eh
Dispersion correction	-0.018330605	Eh

Report data

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