terbinafine_CONF209_water

Title:	terbinafine_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433396
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_CONF209_water
N	-1.650512	-0.859861	-0.860299
C	-1.194303	0.024463	0.207729
C	-1.312966	1.485036	-0.148611
C	-2.325953	2.338678	0.378190
C	-2.341878	3.710597	-0.005654
C	5.072782	-3.255252	0.114591
C	-1.228852	-2.229687	-0.597531
C	-0.387683	2.011294	-1.017584
C	-3.330879	1.891047	1.273520
C	-3.091075	-0.802133	-1.006339
C	-1.370023	4.199046	-0.906336
C	-0.411126	3.362374	-1.403880
C	-3.334523	4.572104	0.519284
C	5.666377	-2.269085	1.127588
C	5.544731	-2.893512	-1.297270
C	5.516251	-4.680425	0.459014
C	0.253496	-2.381854	-0.675538
C	-4.280895	2.747271	1.759286
C	-4.283709	4.105534	1.383872
C	3.610671	-3.171672	0.168945
C	0.994144	-2.940560	0.285477
C	2.407373	-3.078219	0.209983
H	-0.137283	-0.180578	0.384850
H	-1.699685	-0.202895	1.156747
H	-1.594648	-2.603949	0.372000
H	-1.682811	-2.863918	-1.365334
H	0.392266	1.370062	-1.410542
H	-3.356939	0.855030	1.581340
H	-3.407042	-1.449426	-1.824727
H	-3.411870	0.209735	-1.252505
H	-3.632624	-1.115644	-0.102341
H	-1.395686	5.243878	-1.190750
H	0.338115	3.734230	-2.090229
H	-3.327398	5.613322	0.220151
H	5.347247	-2.503157	2.143736
H	5.367130	-1.244265	0.905599
H	6.756368	-2.316445	1.096904
H	5.136377	-3.579329	-2.040329
H	5.244327	-1.880867	-1.568523
H	6.633410	-2.948401	-1.350429
H	5.105467	-5.405380	-0.244470
H	6.604584	-4.749524	0.417045
H	5.198824	-4.963631	1.463147
H	0.734526	-2.018954	-1.578402
H	-5.037426	2.378992	2.439838
H	-5.038142	4.772532	1.779879
H	0.516513	-3.299306	1.192927

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	1.457144
N1	C10	1.449097
N1	C2	1.459739
C2	C3	1.508089
C2	H24	1.098971
C2	H23	1.091194
C3	C4	1.425611
C3	C8	1.374122
C4	C5	1.424693
C4	C9	1.418402
C5	C13	1.415309
C5	C11	1.412201
C6	C15	1.531974
C6	C20	1.465506
C6	C16	1.531800
C6	C14	1.533311
C7	H25	1.101757
C7	H26	1.094463
C7	C17	1.492178
C8	C12	1.405415
C8	H27	1.083474
C9	C18	1.368071
C9	H28	1.081094
C10	H30	1.089672
C10	H29	1.090221
C10	H31	1.099444
C11	C12	1.366402
C11	H32	1.083155
C12	H33	1.081995
C13	C19	1.366072
C13	H34	1.083359
C14	H36	1.090451
C14	H37	1.091451
C14	H35	1.090500
C15	H39	1.090537
C15	H40	1.091357
C15	H38	1.090520
C16	H43	1.090527
C16	H42	1.091332
C16	H41	1.090501
C17	H44	1.085472
C17	C21	1.335763
C18	C19	1.409192
C18	H45	1.082183
C19	H46	1.082071
C20	C22	1.207619
C21	C22	1.421923
C21	H47	1.086414

Solvation input


CPCM Dielectric	-0.02228616Eh
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	-870.03129140	Eh
Nuclear Repulsion	1599.47378393	Eh
Electronic Energy	-2469.50507534	Eh
One Electron Energy	-4351.48663859	Eh
Two Electron Energy	1881.98156326	Eh
Potential Energy	-1735.90929389	Eh
Kinetic Energy	865.87800248	Eh
Virial Ratio	2.00479662
Dispersion correction	-0.019425467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.52947	-18.58410	-0.05462
y	-18.09969	17.91269	-0.18700
z	-0.57683	0.86592	0.28909
μ [Debye]			0.88607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0312914	Eh
Final Single Point Energy	-870.05071687
CPCM Dielectric	-0.02228616	Eh
Nuclear Repulsion	1599.47378393	Eh
Dispersion correction	-0.019425467	Eh

Report data

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