terbinafine_CONF222_water

Title:	terbinafine_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433390
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_CONF222_water
N	-1.561507	-0.830968	-0.876865
C	-2.796313	-0.109909	-0.582370
C	-2.629063	1.388629	-0.605820
C	-2.662888	2.191824	0.572696
C	-2.505551	3.602792	0.451307
C	5.150536	-3.474612	-0.591874
C	-0.554757	-0.603882	0.150382
C	-2.439182	2.000131	-1.821514
C	-2.842674	1.657891	1.875004
C	-1.853391	-2.246767	-0.997298
C	-2.305309	4.179393	-0.822460
C	-2.271187	3.391013	-1.937962
C	-2.547730	4.414406	1.610201
C	5.229981	-3.584027	-2.118317
C	5.323445	-4.861639	0.036266
C	6.248445	-2.533043	-0.083684
C	0.773673	-1.150454	-0.251917
C	-2.877300	2.468592	2.976687
C	-2.731606	3.864039	2.847168
C	3.841845	-2.935764	-0.210084
C	1.490612	-1.992975	0.496729
C	2.765497	-2.493929	0.113284
H	-3.239811	-0.448776	0.363193
H	-3.518544	-0.380313	-1.355729
H	-0.443030	0.475439	0.290438
H	-0.853808	-1.019533	1.126356
H	-2.426145	1.396035	-2.720500
H	-2.956494	0.591669	2.012137
H	-2.589615	-2.409687	-1.784952
H	-2.249461	-2.687876	-0.070379
H	-0.956858	-2.802777	-1.270568
H	-2.182258	5.252916	-0.899204
H	-2.119263	3.830514	-2.915150
H	-2.430325	5.485524	1.496994
H	4.459676	-4.249196	-2.510154
H	6.201903	-3.984989	-2.411128
H	5.110892	-2.609571	-2.593466
H	6.299432	-5.271008	-0.230312
H	5.262537	-4.814784	1.123989
H	4.559604	-5.555102	-0.317161
H	7.229400	-2.924669	-0.358864
H	6.148711	-1.537287	-0.517067
H	6.216625	-2.435972	1.002013
H	1.168820	-0.816842	-1.206468
H	-3.018796	2.034042	3.957758
H	-2.765139	4.493382	3.726716
H	1.099676	-2.332721	1.451923

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	C7	1.456142
N1	C10	1.450582
N1	C2	1.459931
C2	C3	1.508025
C2	H23	1.098003
C2	H24	1.092163
C3	C8	1.374009
C3	C4	1.426593
C4	C5	1.424893
C4	C9	1.418948
C5	C11	1.412462
C5	C13	1.415462
C6	C14	1.532420
C6	C20	1.465876
C6	C15	1.532417
C6	C16	1.533041
C7	H25	1.094090
C7	H26	1.102145
C7	C17	1.491748
C8	H27	1.083179
C8	C12	1.405822
C9	H28	1.081013
C9	C18	1.368262
C10	H29	1.090398
C10	H30	1.100285
C10	H31	1.089768
C11	C12	1.366401
C11	H32	1.083274
C12	H33	1.082191
C13	C19	1.366309
C13	H34	1.083464
C14	H37	1.090648
C14	H36	1.091394
C14	H35	1.090576
C15	H39	1.090434
C15	H38	1.091420
C15	H40	1.090530
C16	H42	1.090549
C16	H43	1.090492
C16	H41	1.091498
C17	H44	1.085636
C17	C21	1.335782
C18	H45	1.082292
C18	C19	1.408998
C19	H46	1.082036
C20	C22	1.207605
C21	H47	1.086579
C21	C22	1.422433

Solvation input


CPCM Dielectric	-0.02203200Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.03134524	Eh
Nuclear Repulsion	1594.79127739	Eh
Electronic Energy	-2464.82262263	Eh
One Electron Energy	-4342.12618431	Eh
Two Electron Energy	1877.30356168	Eh
Potential Energy	-1735.89629497	Eh
Kinetic Energy	865.86494973	Eh
Virial Ratio	2.00481183
Dispersion correction	-0.019328248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.79996	-20.92809	-0.12813
y	-21.60741	21.38875	-0.21866
z	-4.03646	4.26382	0.22736
μ [Debye]			0.86541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03134524	Eh
Final Single Point Energy	-870.05067348
CPCM Dielectric	-0.022032	Eh
Nuclear Repulsion	1594.79127739	Eh
Dispersion correction	-0.019328248	Eh

Report data

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