terbinafine_CONF103_gas

Title:	terbinafine_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465800
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_CONF103_gas
N	1.315343	-0.168273	-1.231661
C	1.750514	-0.410514	0.196141
C	1.813271	0.866110	0.968252
C	2.824245	1.827239	0.678764
C	2.791748	3.069340	1.365296
C	-5.009346	-3.558672	-0.329125
C	-0.077954	0.424422	-1.344522
C	0.872034	1.124968	1.931743
C	3.865328	1.607358	-0.255432
C	1.474618	-1.388420	-2.059152
C	1.794466	3.298287	2.340810
C	0.863892	2.343338	2.633046
C	3.765695	4.049091	1.071841
C	-4.437777	-4.667872	0.565048
C	-5.705614	-4.172461	-1.549768
C	-6.004790	-2.705013	0.468131
C	-1.133717	-0.469848	-0.804618
C	4.798894	2.574512	-0.514024
C	4.743428	3.814416	0.146452
C	-3.914724	-2.699352	-0.777476
C	-1.964955	-1.158780	-1.597921
C	-3.010646	-1.985329	-1.135705
H	2.716692	-0.914902	0.140726
H	1.040921	-1.115518	0.627002
H	-0.042144	1.376497	-0.815148
H	-0.228338	0.630907	-2.404521
H	0.118621	0.381210	2.163493
H	3.982280	0.644442	-0.741894
H	0.844436	-2.178210	-1.660515
H	2.515363	-1.702070	-2.039311
H	1.180643	-1.174931	-3.083715
H	1.783753	4.245962	2.864296
H	0.115322	2.519907	3.392462
H	3.731210	4.993555	1.599954
H	-5.245660	-5.314085	0.910428
H	-3.938843	-4.255483	1.441833
H	-3.721985	-5.286526	0.023878
H	-5.016034	-4.774050	-2.141442
H	-6.520860	-4.819521	-1.223703
H	-6.125772	-3.402574	-2.196485
H	-5.534358	-2.255105	1.342240
H	-6.422546	-1.905601	-0.143150
H	-6.829124	-3.330523	0.813076
H	-1.269443	-0.510125	0.269282
H	5.595339	2.378764	-1.219264
H	5.485377	4.570766	-0.068395
H	-1.856014	-1.082006	-2.677876
H	1.948092	0.544849	-1.602205

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	C10	1.482858
N1	H48	1.022848
N1	C2	1.512175
N1	C7	1.518322
C2	C3	1.493272
C2	H23	1.091319
C2	H24	1.089125
C3	C8	1.371586
C3	C4	1.424655
C4	C9	1.415953
C4	C5	1.419576
C5	C13	1.412303
C5	C11	1.413724
C6	C20	1.462069
C6	C15	1.533459
C6	C14	1.535109
C6	C16	1.534685
C7	H25	1.089939
C7	H26	1.090344
C7	C17	1.485211
C8	C12	1.405816
C8	H27	1.083751
C9	C18	1.368869
C9	H28	1.085141
C10	H29	1.086190
C10	H30	1.087162
C10	H31	1.087073
C11	H32	1.082700
C11	C12	1.365027
C12	H33	1.080854
C13	H34	1.082638
C13	C19	1.366521
C14	H37	1.089934
C14	H35	1.090667
C14	H36	1.089840
C15	H38	1.089728
C15	H40	1.089725
C15	H39	1.090702
C16	H41	1.089858
C16	H43	1.090769
C16	H42	1.089607
C17	H44	1.083192
C17	C21	1.339744
C18	H45	1.081668
C18	C19	1.405940
C19	H46	1.081070
C20	C22	1.206447
C21	H47	1.088148
C21	C22	1.410779

Total SCF energy

	Value	Units
Total Energy	-870.41638874	Eh
Nuclear Repulsion	1636.07357105	Eh
Electronic Energy	-2506.48995978	Eh
One Electron Energy	-4403.99081925	Eh
Two Electron Energy	1897.50085947	Eh
Potential Energy	-1736.65596600	Eh
Kinetic Energy	866.23957726	Eh
Virial Ratio	2.00482177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.15629	21.66895	1.51266
y	-20.15368	20.08711	-0.06658
z	-6.06023	4.75112	-1.30910
μ [Debye]			5.08761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41638874	Eh
Dispersion correction	-0.02119131	Eh
Final Single Point Energy	-870.43758004	Eh
Nuclear Repulsion	1636.07357105	Eh

Report data

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