terbinafine_CONF12_water

Title:	terbinafine_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433424
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_CONF12_water
N	-3.164641	-1.095315	-0.722909
C	-3.373000	-0.087517	0.315297
C	-2.110256	0.451252	0.929401
C	-1.229143	1.305323	0.203971
C	-0.020291	1.735536	0.814463
C	3.815545	-0.837947	-0.300033
C	-2.451789	-2.260538	-0.211087
C	-1.788087	0.102777	2.216159
C	-1.496023	1.729485	-1.118743
C	-4.460110	-1.497755	-1.240174
C	0.278875	1.328062	2.136264
C	-0.593436	0.536358	2.825970
C	0.872553	2.557508	0.088092
C	4.523287	-2.113577	0.170214
C	3.910263	0.235518	0.790229
C	4.468579	-0.326013	-1.587897
C	-0.975822	-2.054116	-0.018139
C	-0.611886	2.523618	-1.799561
C	0.589286	2.939615	-1.194249
C	2.402717	-1.132212	-0.557041
C	-0.150279	-1.606533	-0.968427
C	1.233313	-1.370697	-0.744534
H	-3.996547	-0.494894	1.127062
H	-3.949228	0.729282	-0.127698
H	-2.891584	-2.619331	0.731661
H	-2.593219	-3.071536	-0.931055
H	-2.458151	-0.540909	2.773646
H	-2.411837	1.425680	-1.604240
H	-4.986235	-0.631194	-1.642283
H	-5.109675	-1.957729	-0.481135
H	-4.335801	-2.214965	-2.051705
H	1.205981	1.657476	2.590011
H	-0.370690	0.229263	3.839399
H	1.789153	2.880598	0.566948
H	4.079857	-2.497203	1.089793
H	5.576118	-1.902981	0.365963
H	4.471579	-2.898556	-0.584962
H	3.438278	1.165353	0.471131
H	3.428217	-0.091036	1.712689
H	4.957382	0.448487	1.012962
H	3.975822	0.577725	-1.948594
H	5.517919	-0.088539	-1.404460
H	4.426196	-1.075303	-2.379184
H	-0.566741	-2.301984	0.954791
H	-0.836820	2.835196	-2.811116
H	1.280785	3.565500	-1.742849
H	-0.530923	-1.353100	-1.952805

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	1.458720
N1	C10	1.451813
N1	C2	1.461828
C2	C3	1.503967
C2	H23	1.101694
C2	H24	1.093364
C3	C4	1.425499
C3	C8	1.371486
C4	C9	1.414465
C4	C5	1.420953
C5	C11	1.415165
C5	C13	1.414363
C6	C20	1.465854
C6	C14	1.532731
C6	C16	1.532032
C6	C15	1.532961
C7	C17	1.502770
C7	H25	1.100421
C7	H26	1.093652
C8	H27	1.083563
C8	C12	1.409629
C9	C18	1.369620
C9	H28	1.080148
C10	H31	1.090149
C10	H29	1.090609
C10	H30	1.099841
C11	H32	1.083478
C11	C12	1.365070
C12	H33	1.082110
C13	H34	1.083442
C13	C19	1.367715
C14	H35	1.090607
C14	H36	1.091385
C14	H37	1.090485
C15	H40	1.091524
C15	H38	1.090498
C15	H39	1.090843
C16	H42	1.091402
C16	H43	1.090581
C16	H41	1.090713
C17	H44	1.084149
C17	C21	1.336001
C18	H45	1.082090
C18	C19	1.407931
C19	H46	1.082065
C20	C22	1.208112
C21	C22	1.421293
C21	H47	1.085412

Solvation input


CPCM Dielectric	-0.02483654Eh
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	-870.02554903	Eh
Nuclear Repulsion	1777.00545891	Eh
Electronic Energy	-2647.03100794	Eh
One Electron Energy	-4707.69429779	Eh
Two Electron Energy	2060.66328985	Eh
Potential Energy	-1735.90277625	Eh
Kinetic Energy	865.87722722	Eh
Virial Ratio	2.00479089
Dispersion correction	-0.025719808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61789	-9.00151	-0.38362
y	-7.90650	7.71371	-0.19279
z	-1.99339	2.42956	0.43617
μ [Debye]			1.55565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02554903	Eh
Final Single Point Energy	-870.05126884
CPCM Dielectric	-0.02483654	Eh
Nuclear Repulsion	1777.00545891	Eh
Dispersion correction	-0.025719808	Eh

Report data

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