naftifine_CONF80_gas

Title:	naftifine_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436082
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_CONF80_gas
N	-2.043621	-0.997977	0.343516
C	-1.486912	-0.848934	-0.988649
C	-1.808969	0.481596	-1.613445
C	-1.264980	1.689753	-1.089496
C	-1.583547	2.922002	-1.717915
C	-1.475918	-2.135172	1.044882
C	-2.626891	0.539624	-2.710836
C	-3.487191	-1.021044	0.332445
C	-0.397892	1.713248	0.028073
C	-2.438993	2.929071	-2.843220
C	-2.948663	1.762088	-3.331232
C	-1.032972	4.121358	-1.211774
C	-0.066768	-1.864979	1.463341
C	0.127116	2.888274	0.488869
C	-0.194444	4.108722	-0.134083
C	0.988643	-2.576082	1.070159
C	2.387543	-2.337238	1.434862
C	2.837087	-1.115493	1.940513
C	3.320140	-3.359559	1.259877
C	4.166453	-0.933867	2.278053
C	4.651895	-3.180462	1.598373
C	5.080426	-1.966180	2.111237
H	-1.836630	-1.651201	-1.662302
H	-0.401623	-0.965373	-0.921529
H	-1.529696	-3.068400	0.457657
H	-2.079124	-2.303154	1.942219
H	-3.039008	-0.379207	-3.111200
H	-3.874798	-0.114096	-0.129171
H	-3.865645	-1.055084	1.354320
H	-3.907109	-1.880969	-0.214091
H	-0.156687	0.788017	0.529602
H	-2.679020	3.874445	-3.314523
H	-3.600606	1.767842	-4.194737
H	-1.283814	5.056344	-1.698048
H	0.058214	-1.020694	2.135139
H	0.792309	2.882867	1.342631
H	0.223722	5.032826	0.242484
H	0.815838	-3.430001	0.419562
H	2.146049	-0.289500	2.052917
H	2.993512	-4.311189	0.857585
H	4.495282	0.022427	2.663473
H	5.356232	-3.989833	1.457786
H	6.120335	-1.820238	2.371477

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	1.451693
N1	C2	1.451483
N1	C8	1.443797
C2	H24	1.093579
C2	H23	1.104420
C2	C3	1.504793
C3	C4	1.424812
C3	C7	1.369902
C4	C5	1.419448
C4	C9	1.414692
C5	C12	1.413424
C5	C10	1.413559
C6	H25	1.103920
C6	H26	1.094207
C6	C13	1.494596
C7	C11	1.408136
C7	H27	1.083689
C8	H28	1.088983
C8	H30	1.102045
C8	H29	1.090236
C9	H31	1.079705
C9	C14	1.366987
C10	H32	1.083269
C10	C11	1.363733
C11	H33	1.081991
C12	H34	1.083320
C12	C15	1.365543
C13	C16	1.331973
C13	H35	1.086163
C14	H36	1.082322
C14	C15	1.407467
C15	H37	1.081958
C16	C17	1.465256
C16	H38	1.087343
C17	C18	1.396579
C17	C19	1.394811
C18	C20	1.383523
C18	H39	1.082789
C19	H40	1.083570
C19	C21	1.385722
C20	H41	1.082209
C20	C22	1.388828
C21	H42	1.082098
C21	C22	1.386055
C22	H43	1.081866

Total SCF energy

	Value	Units
Total Energy	-867.66357036	Eh
Nuclear Repulsion	1623.41402254	Eh
Electronic Energy	-2491.07759289	Eh
One Electron Energy	-4396.17475340	Eh
Two Electron Energy	1905.09716051	Eh
Potential Energy	-1731.32087407	Eh
Kinetic Energy	863.65730371	Eh
Virial Ratio	2.00463872
Dispersion correction	-0.019173729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87386	4.79601	-0.07784
y	-6.49989	6.23198	-0.26791
z	2.40111	-2.39693	0.00418
μ [Debye]			0.70923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66357036	Eh
Final Single Point Energy	-867.68274409
Nuclear Repulsion	1623.41402254	Eh
Dispersion correction	-0.019173729	Eh

Report data

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