terbinafine_CONF23_water

Title:	terbinafine_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466957
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_CONF23_water
N	2.225289	-1.224496	-0.292327
C	1.707820	-0.622479	0.984540
C	2.230432	0.757115	1.242028
C	1.707358	1.891611	0.553166
C	2.248341	3.173675	0.844151
C	-4.916372	-2.091366	-0.935006
C	1.495198	-2.493852	-0.626888
C	3.217243	0.926680	2.179803
C	0.667562	1.808774	-0.405562
C	3.689119	-1.454221	-0.249792
C	3.268471	3.298813	1.815985
C	3.739339	2.199963	2.475340
C	1.753201	4.310225	0.163973
C	-5.137685	-1.591144	-2.365845
C	-5.389092	-1.029948	0.065536
C	-5.692023	-3.394163	-0.714030
C	0.067907	-2.230055	-0.953799
C	0.208989	2.927321	-1.047859
C	0.758787	4.192564	-0.766792
C	-3.488168	-2.337933	-0.718343
C	-0.937819	-2.748094	-0.244505
C	-2.310197	-2.522921	-0.529612
H	2.006094	-1.305212	1.779176
H	0.620468	-0.638070	0.928701
H	2.014117	-2.924856	-1.483197
H	1.609965	-3.164855	0.223828
H	3.603491	0.062174	2.705815
H	0.208886	0.856395	-0.640551
H	4.006331	-1.856501	-1.207534
H	3.912054	-2.161900	0.544300
H	4.199155	-0.513811	-0.066939
H	3.665780	4.283044	2.032034
H	4.513770	2.298329	3.224013
H	2.177297	5.279674	0.395312
H	-4.600548	-0.660125	-2.549882
H	-6.200330	-1.405481	-2.530815
H	-4.806166	-2.326041	-3.100035
H	-5.244064	-1.361218	1.094248
H	-4.851768	-0.090624	-0.068989
H	-6.452867	-0.834054	-0.079679
H	-5.371541	-4.170331	-1.409619
H	-5.556725	-3.769423	0.300792
H	-6.757968	-3.220206	-0.870356
H	-0.131461	-1.602359	-1.816265
H	-0.586162	2.838059	-1.776170
H	0.388131	5.067654	-1.283796
H	-0.717486	-3.378876	0.612226
H	2.047105	-0.567298	-1.057846

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	1.482357
N1	H48	1.024538
N1	C7	1.502075
N1	C2	1.503525
C2	H23	1.089283
C2	C3	1.497566
C2	H24	1.088896
C3	C8	1.371849
C3	C4	1.426611
C4	C9	1.416756
C4	C5	1.421627
C5	C13	1.414055
C5	C11	1.414491
C6	C14	1.531830
C6	C20	1.465437
C6	C16	1.532235
C6	C15	1.533348
C7	H25	1.090095
C7	H26	1.089557
C7	C17	1.487824
C8	H27	1.083165
C8	C12	1.407543
C9	H28	1.082880
C9	C18	1.368935
C10	H31	1.085331
C10	H30	1.086780
C10	H29	1.086150
C11	H32	1.083163
C11	C12	1.365261
C12	H33	1.081633
C13	H34	1.083147
C13	C19	1.367124
C14	H35	1.090496
C14	H36	1.091284
C14	H37	1.090419
C15	H38	1.090423
C15	H40	1.091366
C15	H39	1.090479
C16	H42	1.090408
C16	H43	1.091301
C16	H41	1.090408
C17	H44	1.085172
C17	C21	1.335270
C18	H45	1.081975
C18	C19	1.407877
C19	H46	1.081879
C20	C22	1.207251
C21	C22	1.419651
C21	H47	1.086472

Solvation input


CPCM Dielectric	-0.11104427Eh
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	-870.49998694	Eh
Nuclear Repulsion	1650.98482947	Eh
Electronic Energy	-2521.48481641	Eh
One Electron Energy	-4433.24290135	Eh
Two Electron Energy	1911.75808494	Eh
Potential Energy	-1736.70945624	Eh
Kinetic Energy	866.20946930	Eh
Virial Ratio	2.00495321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39961	19.15626	3.75666
y	-14.59081	12.48906	-2.10175
z	-5.63901	5.22112	-0.41789
μ [Debye]			10.99294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49998694	Eh
Dispersion correction	-0.02092015	Eh
Final Single Point Energy	-870.5209071	Eh
CPCM Dielectric	-0.11104427	Eh
Nuclear Repulsion	1650.98482947	Eh

Report data

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