terbinafine_CONF64_gas

Title:	terbinafine_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465829
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_CONF64_gas
N	2.173417	-1.170264	-0.495500
C	3.346685	-0.391946	0.054018
C	2.888767	0.739244	0.916591
C	2.178563	1.834074	0.345074
C	1.660749	2.829572	1.214647
C	-4.830619	-2.171172	-1.114229
C	1.362832	-1.855091	0.584387
C	3.115524	0.696077	2.268693
C	1.956755	1.981981	-1.045631
C	2.590965	-2.110368	-1.562020
C	1.912675	2.740888	2.602650
C	2.639483	1.708024	3.120437
C	0.912621	3.899407	0.675667
C	-4.794319	-2.490269	-2.614732
C	-5.664835	-0.908579	-0.866014
C	-5.427145	-3.355253	-0.340749
C	0.027695	-2.265903	0.069649
C	1.229369	3.031786	-1.538278
C	0.688506	3.994764	-0.668730
C	-3.465468	-1.944300	-0.642483
C	-1.043753	-1.476350	0.228327
C	-2.340667	-1.762614	-0.245799
H	3.926207	-0.054501	-0.807217
H	3.963323	-1.098826	0.609394
H	1.963445	-2.695050	0.936640
H	1.266493	-1.136211	1.396688
H	3.667537	-0.133027	2.695851
H	2.410740	1.300434	-1.757760
H	3.276851	-2.843037	-1.143532
H	3.089143	-1.560237	-2.356314
H	1.718273	-2.614533	-1.967062
H	1.524251	3.513557	3.254137
H	2.841804	1.654721	4.180815
H	0.520285	4.652266	1.347616
H	-5.808157	-2.662681	-2.977895
H	-4.207572	-3.385897	-2.817710
H	-4.368901	-1.665944	-3.186997
H	-5.258312	-0.051263	-1.402333
H	-6.687179	-1.067211	-1.211401
H	-5.703395	-0.659449	0.194176
H	-6.447435	-3.537219	-0.680487
H	-4.850686	-4.266280	-0.499497
H	-5.459786	-3.155397	0.729934
H	-0.071656	-3.222254	-0.428689
H	1.082919	3.131839	-2.605230
H	0.113583	4.817942	-1.069435
H	-0.930436	-0.535120	0.764063
H	1.537602	-0.486856	-0.916995

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	1.511392
N1	C7	1.513999
N1	C10	1.481758
N1	H48	1.024190
C2	H24	1.090121
C2	C3	1.494427
C2	H23	1.091531
C3	C4	1.424666
C3	C8	1.371664
C4	C5	1.419614
C4	C9	1.416028
C5	C11	1.413465
C5	C13	1.412353
C6	C14	1.534487
C6	C20	1.462071
C6	C16	1.534980
C6	C15	1.533515
C7	H25	1.091031
C7	H26	1.088992
C7	C17	1.488728
C8	H27	1.083788
C8	C12	1.405745
C9	C18	1.368898
C9	H28	1.085236
C10	H30	1.087073
C10	H29	1.087371
C10	H31	1.086201
C11	C12	1.364977
C11	H32	1.082740
C12	H33	1.080822
C13	C19	1.366281
C13	H34	1.082700
C14	H37	1.089945
C14	H36	1.089781
C14	H35	1.090633
C15	H38	1.089904
C15	H39	1.090708
C15	H40	1.089750
C16	H42	1.089714
C16	H43	1.089665
C16	H41	1.090654
C17	H44	1.082968
C17	C21	1.340363
C18	C19	1.405693
C18	H45	1.081594
C19	H46	1.081075
C20	C22	1.206460
C21	H47	1.088930
C21	C22	1.410223

Total SCF energy

	Value	Units
Total Energy	-870.41687722	Eh
Nuclear Repulsion	1664.73416806	Eh
Electronic Energy	-2535.15104529	Eh
One Electron Energy	-4461.26396614	Eh
Two Electron Energy	1926.11292085	Eh
Potential Energy	-1736.65922031	Eh
Kinetic Energy	866.24234308	Eh
Virial Ratio	2.00481913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89638	18.24182	2.34543
y	-16.53715	15.45525	-1.08189
z	-9.16915	8.64936	-0.51980
μ [Debye]			6.69692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41687722	Eh
Dispersion correction	-0.0211666	Eh
Final Single Point Energy	-870.43804383	Eh
Nuclear Repulsion	1664.73416806	Eh

Report data

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