terbinafine_CONF16_water

Title:	terbinafine_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433417
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_CONF16_water
N	-3.514408	-1.360574	-0.296055
C	-3.497333	0.042593	0.103134
C	-2.266817	0.541311	0.834404
C	-1.234406	1.289889	0.191983
C	-0.066959	1.636161	0.929083
C	3.762921	-0.836864	-0.285815
C	-2.521243	-1.742856	-1.285775
C	-2.126593	0.238524	2.168864
C	-1.301903	1.699421	-1.162573
C	-3.587441	-2.293506	0.807605
C	0.041953	1.265199	2.288038
C	-0.976313	0.590251	2.899240
C	0.981807	2.342433	0.291823
C	4.610076	-2.072960	-0.605315
C	3.714932	-0.618835	1.230880
C	4.368641	0.395529	-0.965715
C	-1.088520	-1.734474	-0.839493
C	-0.276389	2.387956	-1.751002
C	0.885275	2.708862	-1.020814
C	2.396997	-1.037528	-0.779805
C	-0.088938	-1.278710	-1.599083
C	1.259550	-1.187391	-1.158489
H	-4.362041	0.193939	0.753538
H	-3.691624	0.642681	-0.785815
H	-2.777587	-2.755645	-1.616553
H	-2.631216	-1.102090	-2.164918
H	-2.924138	-0.286209	2.680666
H	-2.170749	1.457998	-1.758772
H	-4.421476	-2.028834	1.459220
H	-2.690559	-2.356652	1.436121
H	-3.780234	-3.295553	0.419776
H	0.938024	1.532939	2.835261
H	-0.904790	0.319402	3.944529
H	1.866954	2.586553	0.867389
H	4.201927	-2.967024	-0.132541
H	5.627916	-1.931785	-0.236930
H	4.662726	-2.250877	-1.680076
H	3.119615	0.259317	1.486753
H	3.283973	-1.480161	1.742697
H	4.724079	-0.466172	1.617856
H	4.410339	0.272290	-2.048618
H	3.788158	1.293665	-0.749318
H	5.386292	0.556735	-0.605426
H	-0.865350	-2.118430	0.151084
H	-0.355561	2.684516	-2.788820
H	1.693660	3.245032	-1.500508
H	-0.302288	-0.887153	-2.590009

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	1.446984
N1	C7	1.453293
N1	C2	1.458945
C2	H24	1.089993
C2	C3	1.515798
C2	H23	1.092543
C3	C4	1.427917
C3	C8	1.375546
C4	C9	1.416720
C4	C5	1.423430
C5	C11	1.412881
C5	C13	1.415920
C6	C15	1.533037
C6	C20	1.466302
C6	C14	1.532216
C6	C16	1.532303
C7	C17	1.500644
C7	H26	1.093420
C7	H25	1.095841
C8	H27	1.083219
C8	C12	1.407233
C9	C18	1.368213
C9	H28	1.081033
C10	H30	1.097004
C10	H29	1.090994
C10	H31	1.091640
C11	H32	1.083550
C11	C12	1.366012
C12	H33	1.082176
C13	H34	1.083677
C13	C19	1.366237
C14	H37	1.090659
C14	H35	1.090620
C14	H36	1.091621
C15	H38	1.091341
C15	H39	1.090672
C15	H40	1.091528
C16	H43	1.091517
C16	H42	1.091071
C16	H41	1.090690
C17	H44	1.085574
C17	C21	1.335613
C18	C19	1.409120
C18	H45	1.082258
C19	H46	1.082160
C20	C22	1.208158
C21	C22	1.421577
C21	H47	1.086632

Solvation input


CPCM Dielectric	-0.02459472Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.02617074	Eh
Nuclear Repulsion	1786.31174548	Eh
Electronic Energy	-2656.33791622	Eh
One Electron Energy	-4725.77925304	Eh
Two Electron Energy	2069.44133682	Eh
Potential Energy	-1735.90038090	Eh
Kinetic Energy	865.87421016	Eh
Virial Ratio	2.00479511
Dispersion correction	-0.026829532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18836	-11.01595	0.17242
y	-8.34279	8.35090	0.00811
z	0.68194	-0.32859	0.35334
μ [Debye]			0.99956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02617074	Eh
Final Single Point Energy	-870.05300027
CPCM Dielectric	-0.02459472	Eh
Nuclear Repulsion	1786.31174548	Eh
Dispersion correction	-0.026829532	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License