terbinafine_CONF94_gas

Title:	terbinafine_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466875
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_CONF94_gas
N	1.583466	-0.772136	-0.843837
C	1.183923	0.038883	0.368835
C	1.322538	1.507487	0.113172
C	2.463674	2.254411	0.525585
C	2.517384	3.635573	0.191471
C	-5.200667	-3.204140	-0.024562
C	1.101162	-2.205085	-0.750552
C	0.297524	2.130671	-0.558595
C	3.543774	1.706443	1.257863
C	3.038927	-0.703265	-1.129105
C	1.450586	4.226117	-0.520571
C	0.356759	3.494209	-0.885206
C	3.637606	4.403536	0.582196
C	-5.563871	-3.885856	-1.350361
C	-5.881583	-1.830749	0.061023
C	-5.636874	-4.081237	1.155970
C	-0.375946	-2.304499	-0.867880
C	4.612099	2.476951	1.625149
C	4.665915	3.839853	1.280746
C	-3.752219	-3.013138	0.029284
C	-1.158228	-2.695120	0.146759
C	-2.556738	-2.855301	0.064633
H	1.781005	-0.330533	1.201304
H	0.144345	-0.217839	0.568184
H	1.600274	-2.746372	-1.556291
H	1.470836	-2.598280	0.197488
H	-0.589373	1.566833	-0.830425
H	3.533937	0.667657	1.561133
H	3.582469	-1.180709	-0.317623
H	3.348658	0.333893	-1.215400
H	3.245441	-1.225731	-2.059595
H	1.506744	5.279224	-0.765802
H	-0.465232	3.957034	-1.412940
H	3.665628	5.454028	0.321959
H	-5.260811	-3.281002	-2.204807
H	-6.643563	-4.030036	-1.405523
H	-5.089487	-4.862886	-1.438632
H	-5.637211	-1.321716	0.993274
H	-5.587524	-1.187004	-0.767752
H	-6.964178	-1.956721	0.020727
H	-5.162150	-5.061480	1.120156
H	-5.388062	-3.617454	2.110309
H	-6.717019	-4.229390	1.125465
H	-0.815092	-2.107431	-1.840143
H	5.420847	2.037307	2.193057
H	5.516767	4.436864	1.578352
H	-0.703876	-2.926297	1.108033
H	1.101872	-0.340813	-1.636131

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	C7	1.514814
N1	C2	1.512600
N1	C10	1.484752
N1	H48	1.022596
C2	C3	1.497122
C2	H23	1.089027
C2	H24	1.089206
C3	C4	1.424841
C3	C8	1.374876
C4	C5	1.422015
C4	C9	1.415315
C5	C13	1.413269
C5	C11	1.412021
C6	C20	1.461979
C6	C14	1.534404
C6	C16	1.534025
C6	C15	1.535309
C7	H26	1.090890
C7	H25	1.091476
C7	C17	1.485092
C8	C12	1.403360
C8	H27	1.085537
C9	C18	1.367443
C9	H28	1.082195
C10	H30	1.085853
C10	H31	1.086936
C10	H29	1.087149
C11	H32	1.082740
C11	C12	1.365689
C12	H33	1.080916
C13	C19	1.364965
C13	H34	1.082609
C14	H35	1.089849
C14	H36	1.090672
C14	H37	1.089688
C15	H39	1.089838
C15	H38	1.089919
C15	H40	1.090644
C16	H42	1.089846
C16	H43	1.090685
C16	H41	1.089735
C17	C21	1.339419
C17	H44	1.084887
C18	C19	1.406773
C18	H45	1.081610
C19	H46	1.081176
C20	C22	1.206373
C21	C22	1.410047
C21	H47	1.088084

Total SCF energy

	Value	Units
Total Energy	-870.41534939	Eh
Nuclear Repulsion	1620.63905782	Eh
Electronic Energy	-2491.05440721	Eh
One Electron Energy	-4373.31550712	Eh
Two Electron Energy	1882.26109991	Eh
Potential Energy	-1736.65559102	Eh
Kinetic Energy	866.24024163	Eh
Virial Ratio	2.00481980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.22457	20.11139	1.88682
y	-18.68878	17.94729	-0.74150
z	-3.19967	2.26031	-0.93936
μ [Debye]			5.67927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41534939	Eh
Dispersion correction	-0.02053665	Eh
Final Single Point Energy	-870.43588604	Eh
Nuclear Repulsion	1620.63905782	Eh

Report data

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