naftifine_CONF2_gas

Title:	naftifine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436106
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_CONF2_gas
N	-3.092161	-0.784854	0.661346
C	-3.109973	-0.252115	-0.690090
C	-1.764597	0.198592	-1.185444
C	-1.057429	1.255779	-0.545574
C	0.242679	1.591608	-1.004266
C	-2.143220	-1.869385	0.858731
C	-1.190534	-0.442230	-2.250021
C	-4.427955	-1.137764	1.079808
C	-1.588604	1.976917	0.550176
C	0.807762	0.874798	-2.081656
C	0.101188	-0.114423	-2.699979
C	0.958227	2.629099	-0.364718
C	-0.739561	-1.387580	1.054168
C	-0.873457	2.978958	1.146862
C	0.415312	3.310797	0.686978
C	0.323961	-1.889632	0.431192
C	1.709919	-1.439762	0.567417
C	2.727346	-2.173322	-0.043112
C	2.063725	-0.275743	1.254089
C	4.051181	-1.770590	0.033191
C	3.383772	0.129285	1.330046
C	4.386543	-0.615539	0.722248
H	-3.811700	0.589271	-0.703395
H	-3.510046	-0.991151	-1.406372
H	-2.182055	-2.618821	0.049967
H	-2.446986	-2.394216	1.770398
H	-1.729723	-1.246638	-2.736311
H	-5.084137	-0.269466	0.998438
H	-4.425323	-1.447889	2.125151
H	-4.881192	-1.949473	0.488484
H	-2.561274	1.712488	0.939406
H	1.812612	1.117719	-2.403773
H	0.534513	-0.660348	-3.527425
H	1.953396	2.868426	-0.719068
H	-0.633542	-0.580668	1.771747
H	-1.298266	3.517676	1.983916
H	0.972328	4.103464	1.169046
H	0.166640	-2.691597	-0.285600
H	2.474251	-3.074109	-0.589780
H	1.299499	0.337817	1.713021
H	4.820898	-2.358730	-0.449450
H	3.631438	1.039006	1.861644
H	5.418267	-0.294920	0.782606

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	1.454530
N1	C8	1.443607
N1	C2	1.452759
C2	C3	1.502847
C2	H23	1.095686
C2	H24	1.104216
C3	C4	1.423785
C3	C7	1.368768
C4	C9	1.415223
C4	C5	1.418965
C5	C12	1.413300
C5	C10	1.412057
C6	H26	1.094924
C6	C13	1.496860
C6	H25	1.103296
C7	C11	1.406579
C7	H27	1.083640
C8	H29	1.090379
C8	H30	1.101798
C8	H28	1.091392
C9	H31	1.080514
C9	C14	1.368048
C10	C11	1.363865
C10	H32	1.082817
C11	H33	1.081883
C12	C15	1.365845
C12	H34	1.083145
C13	H35	1.085019
C13	C16	1.330877
C14	H36	1.082284
C14	C15	1.408026
C15	H37	1.082117
C16	C17	1.463496
C16	H38	1.087055
C17	C19	1.397010
C17	C18	1.394996
C18	C20	1.385841
C18	H39	1.083661
C19	C21	1.382874
C19	H40	1.082181
C20	C22	1.386149
C20	H41	1.082273
C21	H42	1.082371
C21	C22	1.389148
C22	H43	1.082079

Total SCF energy

	Value	Units
Total Energy	-867.65877268	Eh
Nuclear Repulsion	1759.42575182	Eh
Electronic Energy	-2627.08452450	Eh
One Electron Energy	-4668.67076791	Eh
Two Electron Energy	2041.58624342	Eh
Potential Energy	-1731.33814360	Eh
Kinetic Energy	863.67937093	Eh
Virial Ratio	2.00460750
Dispersion correction	-0.025080513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.80807	8.49606	-0.31201
y	-5.14912	4.98720	-0.16191
z	2.77728	-2.85087	-0.07359
μ [Debye]			0.91287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65877268	Eh
Final Single Point Energy	-867.68385319
Nuclear Repulsion	1759.42575182	Eh
Dispersion correction	-0.025080513	Eh

Report data

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