terbinafine_CONF76_gas

Title:	terbinafine_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466867
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_CONF76_gas
N	2.111741	-1.066193	-0.572793
C	3.304394	-0.335230	-0.000088
C	2.884281	0.751837	0.934644
C	2.199252	1.898602	0.440111
C	1.734469	2.861278	1.374310
C	-4.858486	-2.351379	-1.225639
C	1.305491	-1.789698	0.484437
C	3.133456	0.623940	2.277458
C	1.955452	2.131321	-0.935043
C	2.506759	-1.961242	-1.686058
C	2.007926	2.685389	2.749874
C	2.706670	1.600227	3.194284
C	1.017749	3.986870	0.911685
C	-5.604222	-1.034263	-1.476403
C	-5.589945	-3.170330	-0.152520
C	-4.762994	-3.158492	-2.526394
C	-0.015118	-2.222925	-0.047068
C	1.258937	3.233196	-1.352897
C	0.772971	4.166273	-0.420449
C	-3.511077	-2.053195	-0.743095
C	-1.117759	-1.486878	0.149011
C	-2.400417	-1.815116	-0.336944
H	3.873372	0.043243	-0.851200
H	3.920198	-1.082061	0.501441
H	1.921840	-2.623999	0.823727
H	1.189235	-1.090196	1.310920
H	3.667448	-0.244426	2.645546
H	2.366667	1.473286	-1.693631
H	3.169086	-2.734154	-1.303185
H	3.025324	-1.385096	-2.448186
H	1.622543	-2.418185	-2.120641
H	1.659657	3.433020	3.451313
H	2.925725	1.479803	4.245845
H	0.667543	4.714536	1.632816
H	-6.613726	-1.244758	-1.831400
H	-5.102106	-0.429761	-2.231577
H	-5.684645	-0.442809	-0.564707
H	-5.667115	-2.619787	0.784614
H	-6.600381	-3.399554	-0.493382
H	-5.079889	-4.112422	0.047067
H	-5.764524	-3.390105	-2.890738
H	-4.244323	-2.599117	-3.304848
H	-4.235458	-4.099674	-2.372814
H	-0.080122	-3.159878	-0.586525
H	1.094774	3.397300	-2.409311
H	0.223519	5.031969	-0.763073
H	-1.044799	-0.566909	0.726707
H	1.482477	-0.354260	-0.954717

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	1.511529
N1	C7	1.513682
N1	C10	1.482063
N1	H48	1.024055
C2	H23	1.091499
C2	H24	1.090185
C2	C3	1.493966
C3	C4	1.424394
C3	C8	1.371713
C4	C5	1.419682
C4	C9	1.415855
C5	C11	1.413468
C5	C13	1.412327
C6	C16	1.533791
C6	C20	1.461942
C6	C15	1.535349
C6	C14	1.534210
C7	H26	1.088987
C7	H25	1.091358
C7	C17	1.488016
C8	C12	1.405650
C8	H27	1.083834
C9	C18	1.368891
C9	H28	1.085156
C10	H30	1.087057
C10	H29	1.087503
C10	H31	1.086047
C11	C12	1.365035
C11	H32	1.082710
C12	H33	1.080864
C13	H34	1.082669
C13	C19	1.366266
C14	H37	1.089713
C14	H36	1.089877
C14	H35	1.090610
C15	H40	1.089738
C15	H38	1.089621
C15	H39	1.090739
C16	H42	1.089913
C16	H41	1.090621
C16	H43	1.089819
C17	H44	1.083107
C17	C21	1.340160
C18	H45	1.081615
C18	C19	1.405793
C19	H46	1.081073
C20	C22	1.206319
C21	C22	1.410356
C21	H47	1.088760

Total SCF energy

	Value	Units
Total Energy	-870.41714074	Eh
Nuclear Repulsion	1657.32280226	Eh
Electronic Energy	-2527.73994301	Eh
One Electron Energy	-4446.47013423	Eh
Two Electron Energy	1918.73019123	Eh
Potential Energy	-1736.66079177	Eh
Kinetic Energy	866.24365103	Eh
Virial Ratio	2.00481792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.16385	18.45814	2.29429
y	-17.06097	16.08352	-0.97745
z	-10.04624	9.45856	-0.58768
μ [Debye]			6.51245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41714074	Eh
Dispersion correction	-0.02097969	Eh
Final Single Point Energy	-870.43812044	Eh
Nuclear Repulsion	1657.32280226	Eh

Report data

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