naftifine_CONF71_gas

Title:	naftifine_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436087
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_CONF71_gas
N	-1.630575	-1.271019	-0.834059
C	-1.762505	-0.458750	0.361022
C	-2.239899	0.940618	0.081271
C	-1.441745	1.858081	-0.661446
C	-1.917945	3.179943	-0.866662
C	-0.949862	-2.523568	-0.562652
C	-3.451137	1.354480	0.569676
C	-2.894032	-1.469294	-1.504184
C	-0.176400	1.512299	-1.192071
C	-3.176329	3.556606	-0.344274
C	-3.927585	2.662796	0.360234
C	-1.120798	4.100360	-1.584157
C	0.496482	-2.306055	-0.253881
C	0.575064	2.427200	-1.876066
C	0.100298	3.736934	-2.076149
C	1.084072	-2.661138	0.887656
C	2.490853	-2.457437	1.243112
C	3.295616	-1.509310	0.608174
C	3.054845	-3.221054	2.264937
C	4.621810	-1.349663	0.968778
C	4.383332	-3.064098	2.626602
C	5.173500	-2.128322	1.977600
H	-0.787116	-0.414735	0.853946
H	-2.449206	-0.925635	1.089457
H	-1.026032	-3.140627	-1.463553
H	-1.428747	-3.099455	0.249061
H	-4.058067	0.657510	1.135491
H	-3.328566	-0.510005	-1.782360
H	-3.635053	-2.008259	-0.891497
H	-2.740544	-2.038157	-2.421781
H	0.187912	0.503117	-1.070451
H	-3.531691	4.566765	-0.507650
H	-4.889704	2.951794	0.761986
H	-1.493879	5.106178	-1.735198
H	1.071469	-1.828531	-1.042233
H	1.540660	2.142338	-2.273305
H	0.702864	4.451355	-2.621352
H	0.480419	-3.166277	1.637811
H	2.875716	-0.873078	-0.160662
H	2.443569	-3.954153	2.777638
H	5.226999	-0.604997	0.468514
H	4.800327	-3.671665	3.418972
H	6.209517	-1.998463	2.260913

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	C2	1.451001
N1	C6	1.451176
N1	C8	1.443850
C2	H23	1.093753
C2	H24	1.104607
C2	C3	1.504791
C3	C7	1.370007
C3	C4	1.424927
C4	C5	1.419929
C4	C9	1.415000
C5	C10	1.413610
C5	C12	1.413298
C6	H26	1.104470
C6	H25	1.094617
C6	C13	1.494845
C7	H27	1.083641
C7	C11	1.408034
C8	H30	1.090481
C8	H28	1.089237
C8	H29	1.102262
C9	H31	1.079798
C9	C14	1.367330
C10	C11	1.363676
C10	H32	1.083234
C11	H33	1.081942
C12	H34	1.083362
C12	C15	1.365727
C13	H35	1.086342
C13	C16	1.332086
C14	H36	1.082276
C14	C15	1.407423
C15	H37	1.082003
C16	C17	1.465222
C16	H38	1.087334
C17	C19	1.394749
C17	C18	1.396329
C18	C20	1.383587
C18	H39	1.082689
C19	C21	1.385754
C19	H40	1.083492
C20	H41	1.082148
C20	C22	1.388666
C21	H42	1.082069
C21	C22	1.386090
C22	H43	1.081878

Total SCF energy

	Value	Units
Total Energy	-867.66342908	Eh
Nuclear Repulsion	1617.51045716	Eh
Electronic Energy	-2485.17388624	Eh
One Electron Energy	-4384.36897257	Eh
Two Electron Energy	1899.19508633	Eh
Potential Energy	-1731.31758207	Eh
Kinetic Energy	863.65415299	Eh
Virial Ratio	2.00464222
Dispersion correction	-0.018960166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.59706	3.50287	-0.09419
y	-7.40862	7.16348	-0.24514
z	-1.19367	1.27684	0.08317
μ [Debye]			0.70018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66342908	Eh
Final Single Point Energy	-867.68238925
Nuclear Repulsion	1617.51045716	Eh
Dispersion correction	-0.018960166	Eh

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