terbinafine_CONF46_water

Title:	terbinafine_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433364
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_CONF46_water
N	-1.651697	-0.490697	-1.099429
C	-1.963889	-0.388891	0.322432
C	-1.804481	0.999447	0.881286
C	-2.692328	2.057490	0.524700
C	-2.477072	3.355226	1.065186
C	4.906586	-3.538565	-0.096891
C	-0.319012	-0.014935	-1.451012
C	-0.780921	1.258379	1.757709
C	-3.801404	1.868875	-0.335736
C	-1.872143	-1.849111	-1.555221
C	-1.398074	3.572794	1.953724
C	-0.572430	2.542111	2.299682
C	-3.351783	4.410102	0.713477
C	5.468368	-4.432485	-1.207272
C	4.448180	-4.402198	1.083392
C	5.984796	-2.554811	0.370001
C	0.830796	-0.764937	-0.848677
C	-4.635103	2.907175	-0.653025
C	-4.406655	4.195138	-0.129363
C	3.758748	-2.791330	-0.619651
C	1.693682	-1.476744	-1.580143
C	2.805428	-2.182600	-1.043164
H	-1.353360	-1.074781	0.928244
H	-2.997237	-0.724177	0.451615
H	-0.233588	-0.044790	-2.540177
H	-0.244413	1.038176	-1.166568
H	-0.110073	0.455521	2.039831
H	-3.997784	0.890302	-0.749123
H	-1.265763	-2.602388	-1.033135
H	-1.650706	-1.925790	-2.620836
H	-2.920454	-2.119465	-1.417064
H	-1.243866	4.565519	2.358977
H	0.247965	2.703904	2.986437
H	-3.172635	5.394515	1.129245
H	4.721226	-5.144009	-1.560321
H	6.322876	-4.998204	-0.831841
H	5.803978	-3.841476	-2.060133
H	3.682604	-5.116170	0.777808
H	5.293727	-4.964653	1.483379
H	4.039400	-3.789836	1.888007
H	6.329458	-1.924604	-0.450450
H	5.614350	-1.906183	1.164558
H	6.844376	-3.104995	0.756871
H	0.961138	-0.717609	0.228318
H	-5.477665	2.738883	-1.311449
H	-5.070243	5.008553	-0.391949
H	1.562809	-1.529400	-2.658409

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	1.458084
N1	C10	1.449700
N1	C2	1.459286
C2	C3	1.505062
C2	H24	1.094035
C2	H23	1.100090
C3	C8	1.372165
C3	C4	1.426493
C4	C9	1.416325
C4	C5	1.422174
C5	C13	1.414773
C5	C11	1.414593
C6	C16	1.532415
C6	C15	1.532666
C6	C14	1.532200
C6	C20	1.466005
C7	C17	1.499123
C7	H26	1.093397
C7	H25	1.092918
C8	C12	1.408961
C8	H27	1.083610
C9	C18	1.368866
C9	H28	1.080305
C10	H31	1.091391
C10	H30	1.091077
C10	H29	1.098953
C11	H32	1.083288
C11	C12	1.365168
C12	H33	1.082062
C13	H34	1.083525
C13	C19	1.367239
C14	H37	1.090549
C14	H36	1.091408
C14	H35	1.090473
C15	H39	1.091465
C15	H40	1.090639
C15	H38	1.090525
C16	H42	1.090536
C16	H41	1.090455
C16	H43	1.091443
C17	H44	1.085885
C17	C21	1.336519
C18	C19	1.408992
C18	H45	1.082476
C19	H46	1.082102
C20	C22	1.207781
C21	H47	1.087455
C21	C22	1.422167

Solvation input


CPCM Dielectric	-0.02189824Eh
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	-870.03028599	Eh
Nuclear Repulsion	1614.82365717	Eh
Electronic Energy	-2484.85394316	Eh
One Electron Energy	-4382.16949510	Eh
Two Electron Energy	1897.31555194	Eh
Potential Energy	-1735.89116282	Eh
Kinetic Energy	865.86087683	Eh
Virial Ratio	2.00481533
Dispersion correction	-0.020093649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.61179	-20.25544	0.35635
y	-21.61085	21.20601	-0.40484
z	-2.39646	2.70796	0.31150
μ [Debye]			1.58311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03028599	Eh
Final Single Point Energy	-870.05037964
CPCM Dielectric	-0.02189824	Eh
Nuclear Repulsion	1614.82365717	Eh
Dispersion correction	-0.020093649	Eh

Report data

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