naftifine_CONF61_gas

Title:	naftifine_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436092
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_CONF61_gas
N	-1.592725	-0.744993	0.409412
C	-2.726601	-0.367349	-0.411913
C	-2.416784	0.714314	-1.411867
C	-1.990206	2.008050	-0.992752
C	-1.743910	3.004536	-1.974090
C	-0.479747	-1.258043	-0.365827
C	-2.571158	0.462432	-2.749858
C	-1.989241	-1.644399	1.467518
C	-1.813659	2.350400	0.369282
C	-1.915370	2.693282	-3.342374
C	-2.320583	1.448393	-3.723279
C	-1.335219	4.293984	-1.565492
C	0.768767	-1.334891	0.449740
C	-1.425931	3.610248	0.733278
C	-1.181082	4.594644	-0.242128
C	1.515337	-2.431843	0.569066
C	2.759549	-2.577212	1.327748
C	3.445999	-1.494603	1.883096
C	3.289169	-3.853904	1.517014
C	4.604188	-1.687850	2.614052
C	4.450318	-4.050104	2.247804
C	5.112259	-2.966876	2.803109
H	-3.517805	-0.017942	0.260236
H	-3.150554	-1.233131	-0.950168
H	-0.305924	-0.570611	-1.198795
H	-0.699896	-2.243341	-0.814742
H	-2.894109	-0.521638	-3.068431
H	-1.141769	-1.863782	2.115774
H	-2.385565	-2.604802	1.099641
H	-2.763281	-1.179102	2.079949
H	-1.960864	1.595584	1.127539
H	-1.721997	3.459712	-4.083032
H	-2.451369	1.211013	-4.770683
H	-1.146822	5.045510	-2.322689
H	1.046505	-0.412023	0.950300
H	-1.299054	3.851602	1.780533
H	-0.870172	5.586356	0.058901
H	1.172280	-3.335521	0.071227
H	3.078549	-0.487272	1.735819
H	2.777949	-4.707809	1.088252
H	5.119558	-0.834100	3.034434
H	4.838124	-5.051406	2.382061
H	6.019693	-3.114233	3.373493

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	1.444211
N1	C2	1.450126
N1	C6	1.450150
C2	H23	1.095387
C2	C3	1.505287
C2	H24	1.104098
C3	C7	1.370217
C3	C4	1.425265
C4	C9	1.415454
C4	C5	1.420095
C5	C12	1.413031
C5	C10	1.413676
C6	H25	1.093898
C6	C13	1.493266
C6	H26	1.104899
C7	H27	1.083596
C7	C11	1.407997
C8	H30	1.091197
C8	H29	1.102171
C8	H28	1.089300
C9	C14	1.367495
C9	H31	1.079986
C10	C11	1.363464
C10	H32	1.083228
C11	H33	1.081901
C12	C15	1.365814
C12	H34	1.083343
C13	H35	1.085995
C13	C16	1.332257
C14	C15	1.407268
C14	H36	1.082170
C15	H37	1.082024
C16	C17	1.464512
C16	H38	1.087274
C17	C19	1.395085
C17	C18	1.397021
C18	C20	1.383128
C18	H39	1.082324
C19	C21	1.385935
C19	H40	1.083668
C20	H41	1.082227
C20	C22	1.389167
C21	C22	1.385609
C21	H42	1.082139
C22	H43	1.081891

Total SCF energy

	Value	Units
Total Energy	-867.66439451	Eh
Nuclear Repulsion	1593.73871334	Eh
Electronic Energy	-2461.40310785	Eh
One Electron Energy	-4336.85893416	Eh
Two Electron Energy	1875.45582631	Eh
Potential Energy	-1731.31956741	Eh
Kinetic Energy	863.65517290	Eh
Virial Ratio	2.00464216
Dispersion correction	-0.018198085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11699	2.00867	-0.10831
y	-6.98927	6.82327	-0.16601
z	3.69860	-3.72286	-0.02426
μ [Debye]			0.50759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66439451	Eh
Final Single Point Energy	-867.6825926
Nuclear Repulsion	1593.73871334	Eh
Dispersion correction	-0.018198085	Eh

Report data

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