terbinafine_CONF133_octanol

Title:	terbinafine_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466887
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_CONF133_octanol
N	2.957640	-1.728201	0.012574
C	2.467951	-0.975427	1.217965
C	2.423148	0.511114	1.001998
C	1.203525	1.248045	1.058913
C	1.244380	2.647273	0.799151
C	-4.225667	-1.379461	-1.092705
C	2.198174	-1.454170	-1.256290
C	3.603480	1.170191	0.757138
C	-0.052757	0.671157	1.371864
C	3.057549	-3.178296	0.314938
C	2.478592	3.274471	0.519948
C	3.638202	2.552902	0.508633
C	0.046017	3.399845	0.826958
C	-4.501916	-2.159100	0.198207
C	-4.780499	-2.149847	-2.295877
C	-4.877028	0.006075	-1.016938
C	0.749735	-1.776899	-1.160292
C	-1.192246	1.426680	1.400157
C	-1.148924	2.805383	1.116266
C	-2.777630	-1.218938	-1.241815
C	-0.184252	-0.851923	-1.396485
C	-1.581210	-1.088976	-1.332386
H	3.164479	-1.226192	2.018019
H	1.505885	-1.405059	1.480214
H	2.355077	-0.405502	-1.503836
H	2.691400	-2.055296	-2.022222
H	4.539047	0.620492	0.753310
H	-0.132942	-0.382230	1.598489
H	3.460154	-3.693995	-0.552339
H	2.075804	-3.572330	0.560536
H	3.723297	-3.314341	1.162763
H	2.492119	4.340023	0.325098
H	4.585659	3.037081	0.312780
H	0.094812	4.461388	0.616439
H	-4.107286	-1.635074	1.070112
H	-4.050683	-3.151616	0.167015
H	-5.577442	-2.282460	0.337597
H	-4.598041	-1.616663	-3.229737
H	-4.331889	-3.140589	-2.377933
H	-5.859225	-2.277068	-2.186918
H	-4.502944	0.576475	-0.165578
H	-4.687376	0.585486	-1.921319
H	-5.957802	-0.096285	-0.903552
H	0.461082	-2.797547	-0.935601
H	-2.137397	0.958152	1.642712
H	-2.060265	3.388481	1.134761
H	0.117232	0.162732	-1.640855
H	3.911933	-1.410894	-0.174857

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	H48	1.022981
N1	C10	1.484649
N1	C7	1.503961
N1	C2	1.503141
C2	H23	1.090010
C2	C3	1.502815
C2	H24	1.085785
C3	C8	1.373871
C3	C4	1.426109
C4	C5	1.423722
C4	C9	1.417386
C5	C11	1.412307
C5	C13	1.415349
C6	C20	1.464518
C6	C14	1.533168
C6	C15	1.532630
C6	C16	1.532880
C7	H26	1.091456
C7	C17	1.487059
C7	H25	1.088854
C8	H27	1.085113
C8	C12	1.405294
C9	H28	1.080469
C9	C18	1.367498
C10	H31	1.086525
C10	H30	1.086004
C10	H29	1.086373
C11	H32	1.083305
C11	C12	1.365828
C12	H33	1.081879
C13	C19	1.365638
C13	H34	1.083316
C14	H37	1.091514
C14	H35	1.091125
C14	H36	1.090721
C15	H39	1.090667
C15	H38	1.090720
C15	H40	1.091653
C16	H42	1.090683
C16	H43	1.091516
C16	H41	1.090921
C17	H44	1.084218
C17	C21	1.335552
C18	C19	1.408294
C18	H45	1.082433
C19	H46	1.082076
C20	C22	1.206861
C21	H47	1.086340
C21	C22	1.418377

Solvation input


CPCM Dielectric	-0.10028155Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50340567	Eh
Nuclear Repulsion	1734.09271904	Eh
Electronic Energy	-2604.59612471	Eh
One Electron Energy	-4600.02402840	Eh
Two Electron Energy	1995.42790369	Eh
Potential Energy	-1736.71350064	Eh
Kinetic Energy	866.21009497	Eh
Virial Ratio	2.00495643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.17788	16.89282	4.71494
y	-15.42679	12.49920	-2.92759
z	-4.10235	4.20918	0.10683
μ [Debye]			14.10937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50340567	Eh
Dispersion correction	-0.02421083	Eh
Final Single Point Energy	-870.5276165	Eh
CPCM Dielectric	-0.10028155	Eh
Nuclear Repulsion	1734.09271904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License