naftifine_CONF85_gas

Title:	naftifine_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436081
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_CONF85_gas
N	-1.984778	-1.116547	0.395602
C	-2.989744	-0.344217	-0.306210
C	-2.404268	0.610565	-1.312679
C	-1.499772	1.638173	-0.915287
C	-0.971832	2.511852	-1.901926
C	-1.206023	-1.987800	-0.455836
C	-2.752196	0.501008	-2.633489
C	-2.535110	-1.817958	1.530841
C	-1.113704	1.841133	0.431396
C	-1.358740	2.353796	-3.252379
C	-2.236633	1.373960	-3.610635
C	-0.072327	3.531862	-1.517018
C	0.165331	-2.272777	0.082093
C	-0.247677	2.842145	0.774269
C	0.285105	3.696080	-0.209418
C	0.818274	-1.477995	0.927500
C	2.173720	-1.689499	1.440090
C	2.902458	-0.591821	1.900032
C	2.775188	-2.948048	1.496763
C	4.195649	-0.738799	2.375362
C	4.066828	-3.097367	1.971594
C	4.785333	-1.993318	2.410342
H	-3.550232	0.222941	0.444908
H	-3.733272	-0.983219	-0.812968
H	-1.088476	-1.514194	-1.435702
H	-1.728376	-2.940482	-0.652330
H	-3.441016	-0.279337	-2.935311
H	-3.001097	-1.111881	2.220636
H	-1.741434	-2.331319	2.072781
H	-3.294148	-2.566329	1.252447
H	-1.494647	1.181522	1.196636
H	-0.950831	3.026272	-3.997223
H	-2.536335	1.256987	-4.643615
H	0.328698	4.188008	-2.279977
H	0.645933	-3.163582	-0.311187
H	0.031788	2.978716	1.810923
H	0.974458	4.480667	0.073121
H	0.323639	-0.568051	1.251506
H	2.448769	0.391848	1.868210
H	2.219742	-3.823545	1.184859
H	4.743452	0.128379	2.720604
H	4.512999	-4.082703	2.009984
H	5.793280	-2.112880	2.785040

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	1.443472
N1	C2	1.448789
N1	C6	1.445852
C2	H24	1.103613
C2	C3	1.505779
C2	H23	1.095442
C3	C4	1.425486
C3	C7	1.370254
C4	C9	1.415555
C4	C5	1.419680
C5	C10	1.413649
C5	C12	1.413394
C6	H26	1.104113
C6	H25	1.094649
C6	C13	1.500397
C7	H27	1.083747
C7	C11	1.408071
C8	H29	1.089569
C8	H28	1.091561
C8	H30	1.101681
C9	H31	1.079721
C9	C14	1.367329
C10	H32	1.083239
C10	C11	1.363496
C11	H33	1.081920
C12	C15	1.365483
C12	H34	1.083261
C13	C16	1.331438
C13	H35	1.085901
C14	C15	1.407374
C14	H36	1.082314
C15	H37	1.081949
C16	C17	1.464485
C16	H38	1.085192
C17	C19	1.396038
C17	C18	1.395530
C18	C20	1.385599
C18	H39	1.083721
C19	C21	1.384231
C19	H40	1.082728
C20	H41	1.082256
C20	C22	1.386639
C21	C22	1.388407
C21	H42	1.082326
C22	H43	1.081966

Total SCF energy

	Value	Units
Total Energy	-867.66184102	Eh
Nuclear Repulsion	1651.63185821	Eh
Electronic Energy	-2519.29369923	Eh
One Electron Energy	-4452.80583819	Eh
Two Electron Energy	1933.51213896	Eh
Potential Energy	-1731.31763836	Eh
Kinetic Energy	863.65579733	Eh
Virial Ratio	2.00463847
Dispersion correction	-0.019968680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33711	4.02460	-0.31252
y	-7.15644	7.03041	-0.12603
z	3.58288	-3.73281	-0.14994
μ [Debye]			0.93748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66184102	Eh
Final Single Point Energy	-867.6818097
Nuclear Repulsion	1651.63185821	Eh
Dispersion correction	-0.019968680	Eh

Report data

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