naftifine_CONF12_gas

Title:	naftifine_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436128
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_CONF12_gas
N	-2.838812	-1.137291	-0.620587
C	-3.113023	-0.067456	0.327264
C	-1.878477	0.505149	0.966569
C	-0.953477	1.281621	0.212537
C	0.238148	1.733258	0.834780
C	-2.186134	-2.276941	0.002162
C	-1.616372	0.246380	2.284671
C	-4.046633	-1.517855	-1.316633
C	-1.156520	1.596087	-1.150392
C	0.475264	1.420579	2.193398
C	-0.436552	0.701399	2.906814
C	1.175595	2.475280	0.083941
C	-0.704065	-2.105885	0.194270
C	-0.236098	2.327677	-1.850322
C	0.945603	2.770978	-1.229597
C	0.086814	-1.509341	-0.694181
C	1.516226	-1.231313	-0.556103
C	2.184537	-0.613784	-1.613015
C	2.245952	-1.514572	0.601281
C	3.532019	-0.299866	-1.528463
C	3.590372	-1.204537	0.688286
C	4.243192	-0.595748	-0.377234
H	-3.792591	-0.412504	1.126341
H	-3.654235	0.720200	-0.206021
H	-2.358176	-3.150690	-0.634997
H	-2.653735	-2.528692	0.969294
H	-2.323300	-0.339703	2.860462
H	-3.820182	-2.265035	-2.077607
H	-4.471174	-0.651043	-1.825799
H	-4.829452	-1.931671	-0.661012
H	-2.040993	1.234262	-1.655425
H	1.393788	1.759892	2.656203
H	-0.257477	0.469000	3.948436
H	2.089788	2.799690	0.565377
H	-0.297431	-2.500214	1.119642
H	-0.413502	2.560624	-2.892387
H	1.672861	3.337325	-1.796050
H	-0.372607	-1.127541	-1.600700
H	1.632184	-0.365092	-2.510880
H	1.754904	-1.965975	1.453613
H	4.025034	0.181519	-2.363223
H	4.134379	-1.433718	1.595664
H	5.295012	-0.351636	-0.304759

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	1.453481
N1	C8	1.445040
N1	C2	1.455390
C2	H23	1.104262
C2	C3	1.503560
C2	H24	1.094397
C3	C7	1.368595
C3	C4	1.423762
C4	C9	1.413397
C4	C5	1.418144
C5	C10	1.414155
C5	C12	1.411794
C6	H25	1.094992
C6	C13	1.504225
C6	H26	1.103347
C7	C11	1.409283
C7	H27	1.083871
C8	H28	1.090247
C8	H29	1.091260
C8	H30	1.101766
C9	H31	1.080865
C9	C14	1.368321
C10	H32	1.083055
C10	C11	1.362935
C11	H33	1.082152
C12	H34	1.082946
C12	C15	1.365912
C13	H35	1.084970
C13	C16	1.330676
C14	C15	1.406497
C14	H36	1.082421
C15	H37	1.081907
C16	C17	1.462732
C16	H38	1.085641
C17	C18	1.394649
C17	C19	1.397238
C18	C20	1.386146
C18	H39	1.083099
C19	C21	1.382446
C19	H40	1.082295
C20	H41	1.082414
C20	C22	1.385150
C21	H42	1.082498
C21	C22	1.390011
C22	H43	1.082205

Total SCF energy

	Value	Units
Total Energy	-867.65586546	Eh
Nuclear Repulsion	1777.41692601	Eh
Electronic Energy	-2645.07279146	Eh
One Electron Energy	-4704.82527787	Eh
Two Electron Energy	2059.75248640	Eh
Potential Energy	-1731.33010775	Eh
Kinetic Energy	863.67424230	Eh
Virial Ratio	2.00461010
Dispersion correction	-0.025787129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57719	8.24300	-0.33419
y	-5.84133	5.74593	-0.09539
z	-2.15584	2.24633	0.09049
μ [Debye]			0.91282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65586546	Eh
Final Single Point Energy	-867.68165258
Nuclear Repulsion	1777.41692601	Eh
Dispersion correction	-0.025787129	Eh

Report data

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