terbinafine_CONF145_octanol

Title:	terbinafine_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466896
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_CONF145_octanol
N	1.896782	-1.159445	-0.660885
C	3.007430	-0.145090	-0.636636
C	2.482973	1.261506	-0.598591
C	2.490946	2.053289	0.587795
C	1.940412	3.364438	0.529951
C	-4.976920	-3.017823	-0.701536
C	1.036819	-1.112774	0.571339
C	1.967425	1.782111	-1.760592
C	3.012982	1.606391	1.827288
C	2.435101	-2.517702	-0.916849
C	1.405261	3.849098	-0.684654
C	1.419127	3.075253	-1.809953
C	1.931310	4.170103	1.692723
C	-6.075179	-2.133319	-0.100414
C	-5.034337	-4.419959	-0.086870
C	-5.156770	-3.107978	-2.221601
C	-0.224306	-1.885177	0.381170
C	2.992200	2.410842	2.933840
C	2.445569	3.707134	2.870570
C	-3.672695	-2.416630	-0.414185
C	-1.361173	-1.265473	0.049119
C	-2.597172	-1.919335	-0.184935
H	3.577188	-0.309872	-1.550213
H	3.650916	-0.404754	0.200575
H	1.643646	-1.498838	1.390485
H	0.810620	-0.066581	0.765741
H	1.981183	1.184749	-2.665796
H	3.440113	0.616837	1.917029
H	1.615336	-3.225044	-1.001468
H	3.086892	-2.800177	-0.094031
H	2.994678	-2.505729	-1.848065
H	0.987278	4.848236	-0.709816
H	1.015755	3.450427	-2.741041
H	1.507322	5.165256	1.632192
H	-6.051541	-1.127938	-0.522743
H	-5.970465	-2.048426	0.981985
H	-7.056101	-2.563632	-0.310592
H	-6.004363	-4.876278	-0.292724
H	-4.263311	-5.069254	-0.503614
H	-4.901386	-4.387268	0.995152
H	-6.127569	-3.549855	-2.453813
H	-5.116126	-2.122518	-2.687510
H	-4.386536	-3.730845	-2.678371
H	-0.200738	-2.960666	0.510801
H	3.400471	2.046909	3.867775
H	2.435495	4.331211	3.754516
H	-1.364175	-0.183342	-0.058712
H	1.290529	-0.922752	-1.452156

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	C2	1.504341
N1	C10	1.483296
N1	H48	1.024537
N1	C7	1.503360
C2	C3	1.501671
C2	H24	1.087392
C2	H23	1.089220
C3	C4	1.426357
C3	C8	1.373705
C4	C5	1.423217
C4	C9	1.417245
C5	C11	1.412992
C5	C13	1.414644
C6	C16	1.533320
C6	C20	1.464584
C6	C15	1.532024
C6	C14	1.532928
C7	C17	1.491042
C7	H26	1.087878
C7	H25	1.090085
C8	C12	1.405448
C8	H27	1.084631
C9	C18	1.368222
C9	H28	1.081532
C10	H31	1.086477
C10	H29	1.086051
C10	H30	1.087039
C11	C12	1.365769
C11	H32	1.083337
C12	H33	1.081845
C13	C19	1.366062
C13	H34	1.083402
C14	H37	1.091582
C14	H35	1.090739
C14	H36	1.090761
C15	H40	1.090649
C15	H38	1.091583
C15	H39	1.090752
C16	H42	1.090805
C16	H43	1.090808
C16	H41	1.091617
C17	C21	1.336696
C17	H44	1.083530
C18	H45	1.082297
C18	C19	1.408255
C19	H46	1.082097
C20	C22	1.206900
C21	H47	1.087494
C21	C22	1.417748

Solvation input


CPCM Dielectric	-0.09745793Eh
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	-870.50588703	Eh
Nuclear Repulsion	1637.28547344	Eh
Electronic Energy	-2507.79136047	Eh
One Electron Energy	-4406.05618424	Eh
Two Electron Energy	1898.26482377	Eh
Potential Energy	-1736.70939380	Eh
Kinetic Energy	866.20350677	Eh
Virial Ratio	2.00496694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05163	20.03423	2.98260
y	-21.39355	19.44923	-1.94431
z	-5.30496	4.15513	-1.14984
μ [Debye]			9.50999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50588703	Eh
Dispersion correction	-0.02064417	Eh
Final Single Point Energy	-870.5265312	Eh
CPCM Dielectric	-0.09745793	Eh
Nuclear Repulsion	1637.28547344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License