terbinafine_CONF84_gas

Title:	terbinafine_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433520
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_CONF84_gas
N	-1.683128	-1.098905	0.296377
C	-2.937659	-0.421688	0.034622
C	-3.021404	0.923424	0.705282
C	-2.128196	1.975895	0.351756
C	-2.251612	3.232217	1.001615
C	4.931703	-2.565308	-1.178448
C	-1.476744	-2.259587	-0.537590
C	-3.975141	1.147695	1.662448
C	-1.124942	1.828464	-0.635661
C	-1.495086	-1.394431	1.699417
C	-3.251094	3.412734	1.985189
C	-4.096570	2.392913	2.308384
C	-1.375375	4.283923	0.650587
C	5.611124	-2.772647	0.181379
C	5.584107	-1.383443	-1.906020
C	5.071950	-3.835451	-2.025587
C	-0.032020	-2.580567	-0.772191
C	-0.296776	2.867521	-0.958915
C	-0.418349	4.109337	-0.308112
C	3.511391	-2.281035	-0.963434
C	0.978971	-1.744785	-0.526650
C	2.342563	-2.056076	-0.771282
H	-3.807713	-1.024709	0.346940
H	-3.032145	-0.290405	-1.048233
H	-1.985490	-3.156206	-0.141553
H	-1.940608	-2.079509	-1.514497
H	-4.652585	0.346232	1.932488
H	-0.997798	0.875412	-1.127549
H	-0.528496	-1.871950	1.853977
H	-2.272124	-2.065138	2.100207
H	-1.507979	-0.477683	2.287319
H	-3.336336	4.374378	2.476539
H	-4.861243	2.533042	3.060813
H	-1.475600	5.236740	1.156197
H	5.524266	-1.882123	0.803735
H	6.672367	-2.989681	0.044403
H	5.161278	-3.605315	0.722112
H	6.645207	-1.581395	-2.070097
H	5.117839	-1.211704	-2.876232
H	5.496355	-0.466083	-1.324079
H	6.126538	-4.064334	-2.190913
H	4.613110	-4.691483	-1.530712
H	4.595452	-3.714278	-2.998483
H	0.175522	-3.558418	-1.193641
H	0.463184	2.731757	-1.717203
H	0.247500	4.921394	-0.568669
H	0.764351	-0.765060	-0.110352

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	C10	1.446104
N1	C7	1.444049
N1	C2	1.449478
C2	H24	1.094869
C2	H23	1.103708
C2	C3	1.505365
C3	C4	1.424955
C3	C8	1.369700
C4	C9	1.415361
C4	C5	1.419822
C5	C13	1.413187
C5	C11	1.413849
C6	C20	1.464353
C6	C14	1.534188
C6	C16	1.533159
C6	C15	1.533557
C7	H25	1.104352
C7	H26	1.096333
C7	C17	1.498430
C8	C12	1.408029
C8	H27	1.083603
C9	H28	1.080013
C9	C18	1.367476
C10	H29	1.089132
C10	H30	1.101939
C10	H31	1.089138
C11	H32	1.083259
C11	C12	1.363569
C12	H33	1.081901
C13	H34	1.083304
C13	C19	1.365827
C14	H37	1.089995
C14	H36	1.091835
C14	H35	1.089910
C15	H40	1.089911
C15	H38	1.091806
C15	H39	1.090051
C16	H42	1.090058
C16	H41	1.091731
C16	H43	1.090073
C17	H44	1.084844
C17	C21	1.334513
C18	C19	1.407278
C18	H45	1.082114
C19	H46	1.081980
C20	C22	1.205690
C21	C22	1.419905
C21	H47	1.085922

Total SCF energy

	Value	Units
Total Energy	-870.02421760	Eh
Nuclear Repulsion	1632.13989220	Eh
Electronic Energy	-2502.16410980	Eh
One Electron Energy	-4416.14300382	Eh
Two Electron Energy	1913.97889402	Eh
Potential Energy	-1735.91578248	Eh
Kinetic Energy	865.89156488	Eh
Virial Ratio	2.00477271
Dispersion correction	-0.020388580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91596	-20.06132	-0.14535
y	-17.38570	17.15970	-0.22601
z	-3.43832	3.47900	0.04068
μ [Debye]			0.69079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0242176	Eh
Final Single Point Energy	-870.04460618
Nuclear Repulsion	1632.1398922	Eh
Dispersion correction	-0.020388580	Eh

Report data

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