naftifine_CONF9_gas

Title:	naftifine_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436078
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_CONF9_gas
N	-2.888903	-0.955349	0.692332
C	-3.091927	-0.151159	-0.502758
C	-1.826227	0.218844	-1.226932
C	-0.880193	1.115752	-0.654444
C	0.319179	1.395865	-1.356460
C	-2.187977	-2.199947	0.417167
C	-1.571082	-0.326028	-2.456920
C	-4.149463	-1.176093	1.363264
C	-1.068338	1.709262	0.614081
C	0.539182	0.805299	-2.622462
C	-0.387677	-0.034837	-3.164254
C	1.287943	2.237608	-0.767218
C	-0.696027	-2.035542	0.306349
C	-0.115120	2.526347	1.156910
C	1.080352	2.789770	0.464092
C	0.010996	-1.289537	1.151771
C	1.438904	-0.984582	1.073849
C	2.060696	-0.366380	2.158573
C	2.207993	-1.237030	-0.064191
C	3.403921	-0.028757	2.121729
C	3.549366	-0.902487	-0.103976
C	4.156270	-0.297146	0.989001
H	-3.623422	0.758531	-0.205090
H	-3.756778	-0.669990	-1.215861
H	-2.574603	-2.689544	-0.492080
H	-2.408059	-2.893353	1.234870
H	-2.291780	-1.006666	-2.894907
H	-3.988222	-1.717998	2.295457
H	-4.879941	-1.744515	0.765305
H	-4.608505	-0.218864	1.615725
H	-1.962240	1.485686	1.179353
H	1.458418	1.026395	-3.151355
H	-0.219451	-0.485229	-4.133729
H	2.210526	2.426019	-1.302040
H	-0.210372	-2.552134	-0.514289
H	-0.275800	2.965668	2.132971
H	1.835557	3.421211	0.912366
H	-0.523518	-0.800763	1.960477
H	1.476174	-0.143259	3.043151
H	1.745877	-1.670841	-0.941426
H	3.862131	0.448979	2.978069
H	4.124641	-1.103741	-0.998625
H	5.204571	-0.031046	0.953016

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	1.454661
N1	C8	1.444953
N1	C2	1.454710
C2	H24	1.104413
C2	H23	1.094819
C2	C3	1.504436
C3	C7	1.369253
C3	C4	1.423786
C4	C9	1.413085
C4	C5	1.417668
C5	C12	1.412176
C5	C10	1.414189
C6	C13	1.505066
C6	H25	1.102685
C6	H26	1.094480
C7	C11	1.409099
C7	H27	1.083746
C8	H29	1.101933
C8	H28	1.090249
C8	H30	1.091212
C9	H31	1.081009
C9	C14	1.367814
C10	H32	1.083331
C10	C11	1.363244
C11	H33	1.082144
C12	C15	1.365321
C12	H34	1.082909
C13	H35	1.084516
C13	C16	1.330843
C14	C15	1.406606
C14	H36	1.082366
C15	H37	1.081666
C16	C17	1.462187
C16	H38	1.085638
C17	C18	1.394785
C17	C19	1.396554
C18	H39	1.083479
C18	C20	1.385496
C19	C21	1.383034
C19	H40	1.082259
C20	H41	1.082361
C20	C22	1.386050
C21	C22	1.389017
C21	H42	1.082516
C22	H43	1.082146

Total SCF energy

	Value	Units
Total Energy	-867.65560777	Eh
Nuclear Repulsion	1781.44037581	Eh
Electronic Energy	-2649.09598358	Eh
One Electron Energy	-4712.87914875	Eh
Two Electron Energy	2063.78316517	Eh
Potential Energy	-1731.33671508	Eh
Kinetic Energy	863.68110731	Eh
Virial Ratio	2.00460181
Dispersion correction	-0.026165333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77544	8.46286	-0.31259
y	-5.05995	4.96035	-0.09960
z	3.04668	-3.09575	-0.04906
μ [Debye]			0.84317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65560777	Eh
Final Single Point Energy	-867.6817731
Nuclear Repulsion	1781.44037581	Eh
Dispersion correction	-0.026165333	Eh

Report data

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