terbinafine_CONF24_water

Title:	terbinafine_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466958
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF24_water
N	2.236379	-1.248610	-0.269282
C	1.760043	-0.643780	1.022649
C	2.272011	0.746706	1.241440
C	1.691825	1.865492	0.572908
C	2.231942	3.158091	0.816135
C	-4.907426	-2.051763	-0.968786
C	1.489791	-2.513668	-0.582635
C	3.309407	0.941037	2.117845
C	0.596712	1.757611	-0.319613
C	3.699155	-1.485746	-0.268054
C	3.305752	3.308652	1.724047
C	3.829140	2.224784	2.368421
C	1.681433	4.279636	0.153960
C	-5.155314	-2.058950	-2.481036
C	-5.284348	-0.683506	-0.388592
C	-5.742566	-3.147382	-0.297755
C	0.065408	-2.238937	-0.912556
C	0.084016	2.862461	-0.944095
C	0.633650	4.137810	-0.712470
C	-3.487318	-2.301796	-0.709464
C	-0.947533	-2.723139	-0.189601
C	-2.315735	-2.495156	-0.492009
H	2.101309	-1.313403	1.811143
H	0.671878	-0.677591	1.009951
H	1.999655	-2.964267	-1.434267
H	1.598988	-3.173701	0.277331
H	3.738218	0.088221	2.629716
H	0.137669	0.796735	-0.516089
H	3.990153	-1.878375	-1.237763
H	3.939205	-2.203472	0.511562
H	4.219602	-0.550745	-0.087791
H	3.702124	4.300520	1.903817
H	4.645183	2.342536	3.068340
H	2.105567	5.257170	0.348064
H	-4.567756	-1.289913	-2.983532
H	-6.209867	-1.863884	-2.682823
H	-4.900666	-3.023787	-2.920693
H	-5.114695	-0.647818	0.687948
H	-4.706236	0.117079	-0.851075
H	-6.341940	-0.485315	-0.570574
H	-5.495188	-4.133450	-0.692204
H	-5.583860	-3.162149	0.780959
H	-6.803362	-2.967694	-0.480291
H	-0.126402	-1.636758	-1.794593
H	-0.753414	2.754754	-1.620665
H	0.219664	5.001650	-1.215111
H	-0.737400	-3.326934	0.688706
H	2.038775	-0.587927	-1.027142

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C10	1.481873
N1	H48	1.024647
N1	C7	1.501984
N1	C2	1.503929
C2	H23	1.089303
C2	H24	1.088764
C2	C3	1.497809
C3	C4	1.426616
C3	C8	1.371875
C4	C5	1.421864
C4	C9	1.416864
C5	C11	1.414228
C5	C13	1.414001
C6	C14	1.532449
C6	C20	1.465084
C6	C16	1.532358
C6	C15	1.533239
C7	H25	1.090082
C7	H26	1.089545
C7	C17	1.487680
C8	H27	1.083137
C8	C12	1.407451
C9	H28	1.082869
C9	C18	1.368769
C10	H31	1.085167
C10	H30	1.086534
C10	H29	1.085897
C11	H32	1.083157
C11	C12	1.365256
C12	H33	1.081517
C13	C19	1.366991
C13	H34	1.083115
C14	H36	1.091261
C14	H37	1.090438
C14	H35	1.090479
C15	H39	1.090431
C15	H38	1.090410
C15	H40	1.091283
C16	H42	1.090426
C16	H43	1.091282
C16	H41	1.090466
C17	C21	1.335352
C17	H44	1.085081
C18	C19	1.407929
C18	H45	1.081960
C19	H46	1.081782
C20	C22	1.207179
C21	C22	1.419649
C21	H47	1.086346

Solvation input


CPCM Dielectric	-0.11087513Eh
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	-870.50006605	Eh
Nuclear Repulsion	1652.93739472	Eh
Electronic Energy	-2523.43746076	Eh
One Electron Energy	-4437.14258554	Eh
Two Electron Energy	1913.70512478	Eh
Potential Energy	-1736.71188034	Eh
Kinetic Energy	866.21181430	Eh
Virial Ratio	2.00495058

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27279	19.05823	3.78544
y	-14.49866	12.35895	-2.13971
z	-5.90271	5.49802	-0.40469
μ [Debye]			11.10034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50006605	Eh
Dispersion correction	-0.02098338	Eh
Final Single Point Energy	-870.52104942	Eh
CPCM Dielectric	-0.11087513	Eh
Nuclear Repulsion	1652.93739472	Eh

Report data

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