terbinafine_CONF33_gas

Title:	terbinafine_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433542
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_CONF33_gas
N	-1.837512	-0.816659	-0.477659
C	-3.084499	-0.314431	0.066341
C	-2.925219	0.880663	0.968217
C	-2.352382	2.098332	0.497568
C	-2.263555	3.205745	1.382669
C	5.033698	-2.862926	-1.377642
C	-0.879314	-1.203213	0.538985
C	-3.370406	0.808402	2.262337
C	-1.875560	2.258321	-0.825688
C	-2.076421	-1.870880	-1.435523
C	-2.735663	3.078953	2.709075
C	-3.278711	1.904929	3.140462
C	-1.709040	4.420679	0.920790
C	5.421797	-4.345939	-1.346534
C	6.026342	-2.052692	-0.534950
C	5.047075	-2.352144	-2.823833
C	0.490656	-1.351966	-0.034495
C	-1.351599	3.450351	-1.244632
C	-1.263627	4.544563	-0.364439
C	3.685497	-2.704410	-0.828424
C	1.255348	-2.433570	0.127917
C	2.571187	-2.566504	-0.390068
H	-3.635079	-1.096147	0.618027
H	-3.723695	-0.041061	-0.780481
H	-0.848833	-0.412110	1.293931
H	-1.174818	-2.127420	1.066783
H	-3.805503	-0.117107	2.620637
H	-1.901718	1.416548	-1.501915
H	-2.561792	-2.756759	-0.994535
H	-1.138222	-2.196955	-1.883435
H	-2.718320	-1.506136	-2.239005
H	-2.660604	3.928984	3.376371
H	-3.639558	1.808325	4.155845
H	-1.644025	5.257517	1.605772
H	6.426136	-4.481688	-1.752698
H	4.732594	-4.946732	-1.939960
H	5.414237	-4.733236	-0.327672
H	5.772114	-0.992814	-0.537169
H	6.035269	-2.393824	0.500196
H	7.035921	-2.160706	-0.936485
H	4.772726	-1.298276	-2.870881
H	6.044028	-2.462480	-3.255110
H	4.345487	-2.909694	-3.444362
H	0.865564	-0.504012	-0.598213
H	-0.994445	3.552032	-2.261067
H	-0.841462	5.479900	-0.707606
H	0.866877	-3.281461	0.685948

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	C2	1.450223
N1	C10	1.444286
N1	C7	1.449528
C2	C3	1.505656
C2	H23	1.103891
C2	H24	1.095632
C3	C8	1.370460
C3	C4	1.425612
C4	C5	1.420443
C4	C9	1.415614
C5	C11	1.413618
C5	C13	1.413111
C6	C14	1.533270
C6	C20	1.464382
C6	C16	1.533801
C6	C15	1.533607
C7	C17	1.492590
C7	H25	1.093945
C7	H26	1.104560
C8	H27	1.083631
C8	C12	1.407794
C9	H28	1.080069
C9	C18	1.367839
C10	H30	1.089572
C10	H29	1.102196
C10	H31	1.091172
C11	H32	1.083268
C11	C12	1.363572
C12	H33	1.081918
C13	C19	1.365853
C13	H34	1.083386
C14	H37	1.090016
C14	H35	1.091830
C14	H36	1.090003
C15	H39	1.089944
C15	H38	1.089944
C15	H40	1.091855
C16	H41	1.090009
C16	H42	1.091828
C16	H43	1.090020
C17	H44	1.085062
C17	C21	1.334541
C18	C19	1.407046
C18	H45	1.082145
C19	H46	1.082055
C20	C22	1.205347
C21	C22	1.420356
C21	H47	1.086843

Total SCF energy

	Value	Units
Total Energy	-870.02535396	Eh
Nuclear Repulsion	1611.92714344	Eh
Electronic Energy	-2481.95249740	Eh
One Electron Energy	-4375.64570413	Eh
Two Electron Energy	1893.69320673	Eh
Potential Energy	-1735.91620136	Eh
Kinetic Energy	865.89084740	Eh
Virial Ratio	2.00477486
Dispersion correction	-0.019669551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72559	-19.74179	-0.01620
y	-17.85254	17.71616	-0.13637
z	-9.48764	9.45775	-0.02989
μ [Debye]			0.35724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02535396	Eh
Final Single Point Energy	-870.04502351
Nuclear Repulsion	1611.92714344	Eh
Dispersion correction	-0.019669551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License