terbinafine_CONF42_gas

Title:	terbinafine_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433535
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF42_gas
N	-1.939944	-1.103715	0.951368
C	-1.955229	-0.520053	-0.377318
C	-2.486851	0.887587	-0.412767
C	-1.811537	1.951276	0.253383
C	-2.327219	3.270320	0.148762
C	4.868586	-2.344716	-0.977054
C	-1.255868	-2.382229	0.964263
C	-3.623389	1.163083	-1.126804
C	-0.631786	1.751277	1.008521
C	-3.259400	-1.189236	1.532417
C	-3.504628	3.501493	-0.598738
C	-4.140750	2.469114	-1.222622
C	-1.649841	4.332256	0.789630
C	5.582935	-2.029676	0.342976
C	5.042587	-1.171511	-1.950443
C	5.454998	-3.620029	-1.594420
C	0.208807	-2.229160	0.715824
C	0.003461	2.800024	1.613907
C	-0.508887	4.106171	1.505857
C	3.441417	-2.542176	-0.716770
C	0.872167	-2.840371	-0.268224
C	2.264172	-2.685130	-0.501029
H	-2.547282	-1.134847	-1.078571
H	-0.932001	-0.527290	-0.764341
H	-1.394903	-2.820153	1.957999
H	-1.687118	-3.102525	0.246044
H	-4.137494	0.354714	-1.633228
H	-0.242533	0.750867	1.124632
H	-3.190474	-1.580557	2.547782
H	-3.947089	-1.837947	0.965723
H	-3.711218	-0.200223	1.592687
H	-3.892282	4.510596	-0.669555
H	-5.042397	2.646326	-1.793871
H	-2.050943	5.334844	0.701832
H	5.180407	-1.126677	0.802370
H	6.648733	-1.873404	0.165604
H	5.474658	-2.846991	1.056053
H	4.541748	-1.368765	-2.898363
H	4.628967	-0.251476	-1.537449
H	6.102299	-1.005929	-2.154594
H	5.344728	-4.470685	-0.921860
H	4.958912	-3.867120	-2.533101
H	6.518912	-3.485068	-1.798615
H	0.745844	-1.573841	1.394070
H	0.905160	2.624131	2.185875
H	0.001675	4.927588	1.991161
H	0.331909	-3.490607	-0.951469

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	C7	1.450077
N1	C2	1.451310
N1	C10	1.444263
C2	H23	1.104651
C2	H24	1.093999
C2	C3	1.505101
C3	C4	1.425215
C3	C8	1.370206
C4	C9	1.414937
C4	C5	1.420123
C5	C13	1.413245
C5	C11	1.413679
C6	C14	1.533631
C6	C16	1.533442
C6	C20	1.464087
C6	C15	1.534331
C7	H25	1.094815
C7	H26	1.104826
C7	C17	1.493461
C8	H27	1.083619
C8	C12	1.408034
C9	C18	1.367443
C9	H28	1.079731
C10	H29	1.090344
C10	H31	1.088999
C10	H30	1.102218
C11	H32	1.083319
C11	C12	1.363704
C12	H33	1.081987
C13	C19	1.365969
C13	H34	1.083409
C14	H35	1.090174
C14	H36	1.091699
C14	H37	1.090049
C15	H40	1.091826
C15	H39	1.090005
C15	H38	1.090092
C16	H41	1.090006
C16	H42	1.090081
C16	H43	1.091706
C17	C21	1.334907
C17	H44	1.085297
C18	C19	1.407194
C18	H45	1.082195
C19	H46	1.082090
C20	C22	1.205357
C21	C22	1.419851
C21	H47	1.086973

Total SCF energy

	Value	Units
Total Energy	-870.02510848	Eh
Nuclear Repulsion	1629.48953145	Eh
Electronic Energy	-2499.51463993	Eh
One Electron Energy	-4410.76375266	Eh
Two Electron Energy	1911.24911273	Eh
Potential Energy	-1735.91561713	Eh
Kinetic Energy	865.89050865	Eh
Virial Ratio	2.00477497
Dispersion correction	-0.019956273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.56016	-17.50944	0.05072
y	-14.56238	14.37343	-0.18895
z	-1.94247	1.90425	-0.03821
μ [Debye]			0.50666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02510848	Eh
Final Single Point Energy	-870.04506475
Nuclear Repulsion	1629.48953145	Eh
Dispersion correction	-0.019956273	Eh

Report data

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