terbinafine_CONF195_octanol

Title:	terbinafine_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433484
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_CONF195_octanol
N	-2.086604	-1.494902	0.034700
C	-1.917338	-0.196303	-0.589095
C	-1.817240	0.945931	0.393501
C	-1.935730	2.291911	-0.067912
C	-1.834276	3.359805	0.865515
C	4.788390	-2.674334	-0.315495
C	-1.632282	-2.566396	-0.824506
C	-1.581094	0.720502	1.725360
C	-2.144167	2.617674	-1.431354
C	-3.458880	-1.699024	0.453779
C	-1.601101	3.074623	2.231058
C	-1.472619	1.781284	2.646972
C	-1.963314	4.693803	0.413426
C	5.456189	-1.322822	-0.594002
C	5.108371	-3.654659	-1.449284
C	5.299149	-3.237309	1.015808
C	-0.148557	-2.725351	-0.891765
C	-2.260042	3.919181	-1.840061
C	-2.174499	4.971319	-0.908650
C	3.336064	-2.486816	-0.235934
C	0.735285	-2.126298	-0.088584
C	2.139652	-2.332043	-0.179031
H	-2.736156	-0.003396	-1.299804
H	-1.003075	-0.207708	-1.190138
H	-2.045197	-3.509950	-0.450691
H	-2.023866	-2.477007	-1.852484
H	-1.481513	-0.296305	2.081501
H	-2.210942	1.832485	-2.172396
H	-4.165739	-1.739869	-0.388752
H	-3.781190	-0.891830	1.111798
H	-3.548984	-2.630965	1.013540
H	-1.524189	3.894241	2.935543
H	-1.289838	1.558676	3.690594
H	-1.889725	5.497478	1.136733
H	5.242547	-0.603038	0.197302
H	5.113649	-0.897345	-1.538272
H	6.539653	-1.444791	-0.653151
H	4.756842	-3.279146	-2.411260
H	6.187386	-3.805082	-1.521320
H	4.644599	-4.626893	-1.276584
H	5.086790	-2.558643	1.842951
H	4.839923	-4.200338	1.243260
H	6.380307	-3.382775	0.969776
H	0.206435	-3.410673	-1.655126
H	-2.419072	4.141888	-2.887412
H	-2.271311	5.996259	-1.242877
H	0.392398	-1.440106	0.679886

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	1.449288
N1	C2	1.450562
N1	C7	1.446632
C2	C3	1.510037
C2	H23	1.101264
C2	H24	1.094194
C3	C4	1.427797
C3	C8	1.371288
C4	C5	1.421962
C4	C9	1.417230
C5	C11	1.414357
C5	C13	1.414421
C6	C20	1.466541
C6	C16	1.533031
C6	C15	1.532613
C6	C14	1.533006
C7	H26	1.103661
C7	H25	1.095687
C7	C17	1.493730
C8	C12	1.409395
C8	H27	1.081965
C9	C18	1.369083
C9	H28	1.081723
C10	H29	1.100535
C10	H30	1.090154
C10	H31	1.090855
C11	H32	1.083507
C11	C12	1.364631
C12	H33	1.082640
C13	C19	1.367296
C13	H34	1.083735
C14	H36	1.090876
C14	H37	1.091911
C14	H35	1.090823
C15	H38	1.090862
C15	H39	1.091829
C15	H40	1.090939
C16	H41	1.090802
C16	H43	1.091871
C16	H42	1.090893
C17	H44	1.085544
C17	C21	1.336092
C18	C19	1.407778
C18	H45	1.082512
C19	H46	1.082397
C20	C22	1.207723
C21	H47	1.085807
C21	C22	1.422237

Solvation input


CPCM Dielectric	-0.01862258Eh
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	-870.04375499	Eh
Nuclear Repulsion	1621.17279223	Eh
Electronic Energy	-2491.21654722	Eh
One Electron Energy	-4395.00840128	Eh
Two Electron Energy	1903.79185407	Eh
Potential Energy	-1735.88808149	Eh
Kinetic Energy	865.84432650	Eh
Virial Ratio	2.00485010
Dispersion correction	-0.019425979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.01917	-16.34043	-0.32125
y	-17.40833	17.11184	-0.29648
z	-3.47511	2.93571	-0.53940
μ [Debye]			1.76479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04375499	Eh
Final Single Point Energy	-870.06318096
CPCM Dielectric	-0.01862258	Eh
Nuclear Repulsion	1621.17279223	Eh
Dispersion correction	-0.019425979	Eh

Report data

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