terbinafine_CONF175_octanol

Title:	terbinafine_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433493
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_CONF175_octanol
N	-2.061391	-1.380067	0.099555
C	-1.692966	-0.063078	-0.380919
C	-1.942376	1.034878	0.626873
C	-2.031485	2.396169	0.206988
C	-2.259091	3.410524	1.178304
C	5.035872	-2.827602	-0.607089
C	-1.388467	-2.439549	-0.631644
C	-2.048992	0.745656	1.963563
C	-1.893444	2.793296	-1.146656
C	-3.497607	-1.563957	0.071701
C	-2.375030	3.059188	2.542822
C	-2.265038	1.753079	2.923913
C	-2.362689	4.759689	0.766305
C	5.699953	-3.619278	-1.738901
C	5.280702	-3.532476	0.731575
C	5.613094	-1.407669	-0.559298
C	0.078063	-2.474635	-0.354729
C	-1.991895	4.108256	-1.514350
C	-2.235324	5.104936	-0.550316
C	3.593154	-2.746623	-0.854176
C	1.008973	-2.577395	-1.307705
C	2.404291	-2.666253	-1.049490
H	-2.214221	0.162870	-1.323994
H	-0.625811	-0.062161	-0.626143
H	-1.818391	-3.388873	-0.294272
H	-1.568263	-2.388966	-1.718239
H	-1.972889	-0.283774	2.288027
H	-1.699406	2.053804	-1.911481
H	-3.762866	-2.527225	0.509986
H	-3.916980	-1.529020	-0.945655
H	-3.995381	-0.791356	0.658127
H	-2.548748	3.838738	3.275081
H	-2.347176	1.480098	3.968376
H	-2.544955	5.519804	1.516911
H	5.314293	-4.638342	-1.792092
H	6.777344	-3.676625	-1.571300
H	5.535604	-3.144973	-2.707384
H	4.814631	-2.992470	1.556849
H	4.882956	-4.548188	0.724976
H	6.352289	-3.592662	0.931748
H	5.455576	-0.882696	-1.502495
H	5.153739	-0.818467	0.235500
H	6.687855	-1.446573	-0.371392
H	0.375049	-2.446427	0.689501
H	-1.881522	4.385046	-2.555050
H	-2.317529	6.140517	-0.854355
H	0.706740	-2.595072	-2.351721

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	C10	1.448208
N1	C2	1.449501
N1	C7	1.452577
C2	H24	1.094968
C2	H23	1.100977
C2	C3	1.511078
C3	C8	1.371771
C3	C4	1.427360
C4	C5	1.422735
C4	C9	1.417433
C5	C11	1.413785
C5	C13	1.414469
C6	C20	1.465962
C6	C15	1.532583
C6	C14	1.532564
C6	C16	1.533518
C7	H26	1.102531
C7	C17	1.492857
C7	H25	1.095386
C8	C12	1.408492
C8	H27	1.082033
C9	H28	1.081414
C9	C18	1.368945
C10	H29	1.091028
C10	H30	1.100958
C10	H31	1.090223
C11	C12	1.365009
C11	H32	1.083549
C12	H33	1.082667
C13	H34	1.083700
C13	C19	1.367080
C14	H37	1.090841
C14	H36	1.091856
C14	H35	1.090896
C15	H40	1.091783
C15	H38	1.090828
C15	H39	1.090833
C16	H42	1.090812
C16	H43	1.091757
C16	H41	1.090885
C17	H44	1.086008
C17	C21	1.336157
C18	H45	1.082521
C18	C19	1.407832
C19	H46	1.082416
C20	C22	1.207478
C21	H47	1.087027
C21	C22	1.421789

Solvation input


CPCM Dielectric	-0.01806585Eh
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	-870.04458860	Eh
Nuclear Repulsion	1595.61745359	Eh
Electronic Energy	-2465.66204219	Eh
One Electron Energy	-4343.75254588	Eh
Two Electron Energy	1878.09050369	Eh
Potential Energy	-1735.89323390	Eh
Kinetic Energy	865.84864530	Eh
Virial Ratio	2.00484605
Dispersion correction	-0.018730652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75561	-17.75749	-0.00188
y	-17.16595	16.96769	-0.19826
z	-3.99223	3.62771	-0.36452
μ [Debye]			1.05472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0445886	Eh
Final Single Point Energy	-870.06331925
CPCM Dielectric	-0.01806585	Eh
Nuclear Repulsion	1595.61745359	Eh
Dispersion correction	-0.018730652	Eh

Report data

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