terbinafine_CONF118_water

Title:	terbinafine_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433425
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_CONF118_water
N	-2.311128	-1.223858	-0.234046
C	-1.953870	-0.748121	1.098494
C	-2.275782	0.705222	1.313609
C	-1.490013	1.731733	0.710429
C	-1.832278	3.092616	0.941237
C	4.614824	-1.982748	-1.052821
C	-1.764177	-2.559124	-0.466871
C	-3.336291	1.058482	2.109188
C	-0.362164	1.454529	-0.101283
C	-3.751090	-1.258015	-0.399092
C	-2.941351	3.404545	1.762775
C	-3.675529	2.406818	2.338196
C	-1.051676	4.116293	0.353413
C	5.181577	-1.320753	-2.312699
C	5.186932	-3.397579	-0.908203
C	4.979277	-1.148268	0.180814
C	-0.267848	-2.599448	-0.368397
C	0.376662	2.466428	-0.652839
C	0.029155	3.813206	-0.427849
C	3.155940	-2.059128	-1.161466
C	0.534936	-2.146700	-1.336270
C	1.952017	-2.116296	-1.235017
H	-0.881833	-0.900167	1.245927
H	-2.454847	-1.342434	1.879783
H	-2.188601	-3.294478	0.233531
H	-2.072210	-2.870982	-1.467636
H	-3.930797	0.279591	2.572364
H	-0.075364	0.428940	-0.291180
H	-4.001168	-1.625441	-1.395289
H	-4.175790	-0.258590	-0.306681
H	-4.254676	-1.905962	0.334442
H	-3.193142	4.444724	1.931263
H	-4.521113	2.643948	2.970867
H	-1.324558	5.148643	0.537117
H	4.937111	-1.895039	-3.207042
H	6.268633	-1.255691	-2.240884
H	4.791291	-0.310411	-2.440861
H	4.941109	-4.015690	-1.772371
H	6.274210	-3.351194	-0.825689
H	4.801608	-3.892188	-0.015774
H	6.064545	-1.079475	0.275582
H	4.582297	-0.135161	0.105913
H	4.589002	-1.598796	1.094218
H	0.170807	-2.992462	0.542820
H	1.234987	2.230791	-1.268631
H	0.620481	4.603427	-0.872102
H	0.105723	-1.753401	-2.254122

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	C2	1.459322
N1	C10	1.449792
N1	C7	1.461608
C2	H23	1.092757
C2	H24	1.102088
C2	C3	1.504030
C3	C8	1.372012
C3	C4	1.426529
C4	C5	1.422118
C4	C9	1.416955
C5	C13	1.415200
C5	C11	1.415015
C6	C20	1.464916
C6	C15	1.532961
C6	C14	1.531907
C6	C16	1.533310
C7	C17	1.500108
C7	H26	1.092552
C7	H25	1.100656
C8	H27	1.083808
C8	C12	1.409091
C9	C18	1.368948
C9	H28	1.081734
C10	H30	1.089844
C10	H29	1.090848
C10	H31	1.100684
C11	H32	1.083402
C11	C12	1.365864
C12	H33	1.082366
C13	H34	1.083494
C13	C19	1.367636
C14	H37	1.090660
C14	H36	1.091367
C14	H35	1.090604
C15	H40	1.090661
C15	H39	1.091391
C15	H38	1.090540
C16	H43	1.090686
C16	H42	1.090683
C16	H41	1.091568
C17	H44	1.084986
C17	C21	1.336496
C18	C19	1.408969
C18	H45	1.082334
C19	H46	1.082348
C20	C22	1.207522
C21	C22	1.421019
C21	H47	1.086904

Solvation input


CPCM Dielectric	-0.02194637Eh
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	-870.02933929	Eh
Nuclear Repulsion	1654.11296369	Eh
Electronic Energy	-2524.14230298	Eh
One Electron Energy	-4461.09814006	Eh
Two Electron Energy	1936.95583708	Eh
Potential Energy	-1735.88493135	Eh
Kinetic Energy	865.85559207	Eh
Virial Ratio	2.00482037
Dispersion correction	-0.020584166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.30355	-15.31198	-0.00843
y	-14.04019	13.66210	-0.37809
z	-4.08185	4.45411	0.37227
μ [Debye]			1.34885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02933929	Eh
Final Single Point Energy	-870.04992345
CPCM Dielectric	-0.02194637	Eh
Nuclear Repulsion	1654.11296369	Eh
Dispersion correction	-0.020584166	Eh

Report data

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