naftifine_CONF155_gas

Title:	naftifine_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436118
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_CONF155_gas
N	-1.230780	-0.866251	0.244209
C	-2.158071	0.239625	0.156685
C	-1.762020	1.275041	-0.870966
C	-2.310035	2.590162	-0.825614
C	-1.922854	3.536313	-1.812451
C	-0.014852	-0.499146	0.947310
C	-0.901098	0.946062	-1.884936
C	-1.842494	-2.048371	0.805343
C	-3.242750	3.003041	0.156505
C	-1.014599	3.155407	-2.824977
C	-0.521442	1.884695	-2.862449
C	-2.458501	4.843039	-1.770191
C	1.094726	-1.466088	0.692649
C	-3.748628	4.273482	0.168601
C	-3.350948	5.209159	-0.803375
C	1.788917	-2.072529	1.654573
C	2.919283	-2.989387	1.490877
C	3.542442	-3.223181	0.262720
C	3.407644	-3.663543	2.610311
C	4.600422	-4.107876	0.160361
C	4.469083	-4.549039	2.510894
C	5.069802	-4.777110	1.283597
H	-2.297378	0.717173	1.140515
H	-3.140048	-0.158490	-0.119244
H	-0.181962	-0.394049	2.033975
H	0.298384	0.486282	0.587817
H	-0.505430	-0.060159	-1.925332
H	-2.208547	-1.905798	1.834900
H	-1.124291	-2.867767	0.823281
H	-2.686054	-2.361476	0.189217
H	-3.574484	2.305346	0.912826
H	-0.722534	3.884223	-3.571144
H	0.167527	1.589449	-3.642983
H	-2.150920	5.554910	-2.526633
H	1.324419	-1.641403	-0.354079
H	-4.460953	4.561100	0.930591
H	-3.755754	6.212277	-0.784313
H	1.498039	-1.882426	2.684895
H	3.205568	-2.702612	-0.624303
H	2.944798	-3.492764	3.574845
H	5.067706	-4.272796	-0.801567
H	4.828004	-5.059043	3.395184
H	5.900282	-5.465354	1.200828

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	1.444463
N1	C2	1.445853
N1	C6	1.451757
C2	C3	1.511625
C2	H24	1.094948
C2	H23	1.102443
C3	C7	1.370237
C3	C4	1.425454
C4	C5	1.420900
C4	C9	1.415975
C5	C10	1.412524
C5	C12	1.412882
C6	C13	1.493651
C6	H25	1.104451
C6	H26	1.094724
C7	C11	1.407374
C7	H27	1.081973
C8	H29	1.089746
C8	H28	1.101957
C8	H30	1.090523
C9	H31	1.081132
C9	C14	1.367508
C10	H32	1.083162
C10	C11	1.363568
C11	H33	1.082165
C12	C15	1.365737
C12	H34	1.083315
C13	C16	1.332280
C13	H35	1.085879
C14	C15	1.406548
C14	H36	1.082017
C15	H37	1.081886
C16	H38	1.087342
C16	C17	1.464634
C17	C19	1.395032
C17	C18	1.396910
C18	H39	1.082260
C18	C20	1.382926
C19	C21	1.385871
C19	H40	1.083383
C20	H41	1.082062
C20	C22	1.389191
C21	H42	1.082080
C21	C22	1.385329
C22	H43	1.081771

Total SCF energy

	Value	Units
Total Energy	-867.66270406	Eh
Nuclear Repulsion	1561.52572908	Eh
Electronic Energy	-2429.18843314	Eh
One Electron Energy	-4272.31709698	Eh
Two Electron Energy	1843.12866384	Eh
Potential Energy	-1731.31387434	Eh
Kinetic Energy	863.65117027	Eh
Virial Ratio	2.00464485
Dispersion correction	-0.017380154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54625	1.43582	-0.11043
y	-6.50026	6.43389	-0.06638
z	4.69812	-4.47311	0.22500
μ [Debye]			0.65904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66270406	Eh
Final Single Point Energy	-867.68008422
Nuclear Repulsion	1561.52572908	Eh
Dispersion correction	-0.017380154	Eh

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