terbinafine_CONF137_octanol

Title:	terbinafine_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466890
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_CONF137_octanol
N	2.763391	-1.725798	0.065360
C	2.312512	-0.939687	1.263639
C	2.459050	0.542358	1.063102
C	1.340289	1.425582	1.021253
C	1.578313	2.808216	0.776871
C	-4.399377	-1.681332	-1.113569
C	2.008250	-1.423497	-1.199518
C	3.728812	1.048157	0.922584
C	-0.000082	1.011833	1.225274
C	2.797320	-3.177351	0.376125
C	2.900710	3.275464	0.608332
C	3.957772	2.414560	0.689023
C	0.486576	3.705786	0.712032
C	-4.794229	-1.710698	0.368071
C	-4.689176	-3.042447	-1.755926
C	-5.183087	-0.582489	-1.839121
C	0.567569	-1.782898	-1.121637
C	-1.034215	1.904807	1.160625
C	-0.793910	3.266499	0.893928
C	-2.965351	-1.400025	-1.213624
C	-0.394765	-0.880352	-1.328807
C	-1.780571	-1.179826	-1.280004
H	2.942110	-1.276538	2.087170
H	1.296857	-1.257606	1.481128
H	2.146611	-0.364518	-1.412943
H	2.516292	-1.992064	-1.980423
H	4.583819	0.384019	0.992278
H	-0.228814	-0.021913	1.441391
H	3.118719	-3.721583	-0.507783
H	1.811426	-3.513394	0.683174
H	3.502696	-3.344437	1.185210
H	3.063706	4.330693	0.425202
H	4.971590	2.775473	0.578357
H	0.686554	4.752662	0.517818
H	-4.250371	-2.485413	0.910057
H	-5.861433	-1.919093	0.463618
H	-4.593859	-0.753943	0.852565
H	-4.412924	-3.052022	-2.811030
H	-4.143458	-3.843448	-1.255727
H	-5.755024	-3.267105	-1.685281
H	-4.994302	0.397943	-1.399984
H	-4.919134	-0.536578	-2.896469
H	-6.253944	-0.781979	-1.768831
H	0.306294	-2.818751	-0.936861
H	-2.048126	1.559652	1.316844
H	-1.622849	3.960170	0.842112
H	-0.128739	0.151121	-1.539998
H	3.730200	-1.453170	-0.129166

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	1.502376
N1	C10	1.484834
N1	H48	1.023174
N1	C7	1.503842
C2	C3	1.502713
C2	H24	1.086245
C2	H23	1.089984
C3	C8	1.373999
C3	C4	1.425995
C4	C5	1.424098
C4	C9	1.417536
C5	C13	1.414824
C5	C11	1.412607
C6	C20	1.464778
C6	C14	1.533632
C6	C15	1.532723
C6	C16	1.532346
C7	H26	1.091415
C7	C17	1.486875
C7	H25	1.089096
C8	C12	1.405002
C8	H27	1.084884
C9	H28	1.080581
C9	C18	1.367850
C10	H31	1.086320
C10	H30	1.085906
C10	H29	1.086637
C11	C12	1.365667
C11	H32	1.083334
C12	H33	1.081819
C13	H34	1.083356
C13	C19	1.365908
C14	H36	1.091550
C14	H35	1.090740
C14	H37	1.090992
C15	H39	1.090692
C15	H38	1.090711
C15	H40	1.091556
C16	H43	1.091546
C16	H42	1.090763
C16	H41	1.090747
C17	H44	1.084158
C17	C21	1.335513
C18	C19	1.408218
C18	H45	1.082382
C19	H46	1.082129
C20	C22	1.206896
C21	C22	1.418635
C21	H47	1.085959

Solvation input


CPCM Dielectric	-0.09913859Eh
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	-870.50430958	Eh
Nuclear Repulsion	1711.79531118	Eh
Electronic Energy	-2582.29962076	Eh
One Electron Energy	-4555.31257230	Eh
Two Electron Energy	1973.01295154	Eh
Potential Energy	-1736.71336628	Eh
Kinetic Energy	866.20905670	Eh
Virial Ratio	2.00495868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72754	18.13439	4.40685
y	-17.05472	14.10557	-2.94915
z	-4.18914	4.36819	0.17906
μ [Debye]			13.48588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50430958	Eh
Dispersion correction	-0.02320792	Eh
Final Single Point Energy	-870.5275175	Eh
CPCM Dielectric	-0.09913859	Eh
Nuclear Repulsion	1711.79531118	Eh

Report data

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