terbinafine_CONF230_water

Title:	terbinafine_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433389
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_CONF230_water
N	-1.770149	-1.166184	1.125442
C	-1.701882	-0.395444	-0.111099
C	-2.582908	0.829028	-0.086022
C	-2.064993	2.148489	0.078305
C	-2.966105	3.251389	0.070176
C	5.026902	-2.663243	-0.959360
C	-1.105564	-2.456327	0.970542
C	-3.938239	0.663286	-0.238273
C	-0.684187	2.426688	0.246887
C	-1.260983	-0.424927	2.263702
C	-4.351379	3.024079	-0.085846
C	-4.828084	1.752324	-0.234948
C	-2.463462	4.567055	0.214016
C	5.415920	-1.221372	-1.303325
C	5.428386	-3.595731	-2.106709
C	5.732862	-3.093560	0.331030
C	0.377494	-2.404849	0.753754
C	-0.228416	3.709501	0.382072
C	-1.125077	4.795858	0.362807
C	3.575232	-2.731580	-0.761381
C	0.974071	-2.801938	-0.374025
C	2.382399	-2.769905	-0.574826
H	-2.050355	-1.044171	-0.917596
H	-0.672360	-0.125326	-0.373682
H	-1.308126	-3.042079	1.872182
H	-1.576663	-2.985980	0.138725
H	-4.337104	-0.333985	-0.379320
H	0.031663	1.617282	0.265286
H	-0.232366	-0.062965	2.144593
H	-1.289891	-1.057506	3.151138
H	-1.891575	0.440658	2.465431
H	-5.025552	3.871880	-0.089797
H	-5.888567	1.575918	-0.358822
H	-3.163323	5.393797	0.200006
H	6.495991	-1.151983	-1.444857
H	5.135767	-0.534134	-0.504409
H	4.932995	-0.888920	-2.222667
H	5.167140	-4.631410	-1.887126
H	4.938416	-3.312249	-3.038815
H	6.507220	-3.546798	-2.264589
H	5.482502	-4.120994	0.597292
H	6.814747	-3.033188	0.199708
H	5.458764	-2.449564	1.167190
H	0.990209	-2.027954	1.566045
H	0.830914	3.892028	0.504776
H	-0.751022	5.805758	0.467393
H	0.372515	-3.183678	-1.194082

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	1.459499
N1	C10	1.450637
N1	C2	1.458675
C2	H24	1.096280
C2	C3	1.508697
C2	H23	1.092116
C3	C4	1.426961
C3	C8	1.373890
C4	C9	1.418605
C4	C5	1.424239
C5	C11	1.412444
C5	C13	1.415739
C6	C14	1.532527
C6	C20	1.466701
C6	C15	1.532036
C6	C16	1.532533
C7	H25	1.094117
C7	H26	1.092880
C7	C17	1.499703
C8	H27	1.083299
C8	C12	1.406357
C9	C18	1.368068
C9	H28	1.080702
C10	H30	1.090199
C10	H31	1.089761
C10	H29	1.096930
C11	C12	1.366323
C11	H32	1.083186
C12	H33	1.082168
C13	C19	1.365930
C13	H34	1.083284
C14	H36	1.090435
C14	H35	1.091512
C14	H37	1.090381
C15	H38	1.090457
C15	H40	1.091423
C15	H39	1.090529
C16	H41	1.090503
C16	H42	1.091497
C16	H43	1.090424
C17	H44	1.085028
C17	C21	1.336215
C18	H45	1.081921
C18	C19	1.408738
C19	H46	1.082014
C20	C22	1.207941
C21	C22	1.422932
C21	H47	1.086319

Solvation input


CPCM Dielectric	-0.02239115Eh
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	-870.02977819	Eh
Nuclear Repulsion	1612.78026132	Eh
Electronic Energy	-2482.81003951	Eh
One Electron Energy	-4378.03398879	Eh
Two Electron Energy	1895.22394927	Eh
Potential Energy	-1735.90173824	Eh
Kinetic Energy	865.87196004	Eh
Virial Ratio	2.00480189
Dispersion correction	-0.019863186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.76312	-23.12371	0.63941
y	-14.01417	14.05427	0.04010
z	-0.08392	0.10596	0.02204
μ [Debye]			1.62940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02977819	Eh
Final Single Point Energy	-870.04964138
CPCM Dielectric	-0.02239115	Eh
Nuclear Repulsion	1612.78026132	Eh
Dispersion correction	-0.019863186	Eh

Report data

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