terbinafine_CONF29_gas

Title:	terbinafine_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465816
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_CONF29_gas
N	2.337687	-1.241538	-0.322845
C	2.112415	-0.925834	1.139789
C	2.368539	0.517973	1.425706
C	1.458252	1.509764	0.957502
C	1.772603	2.875233	1.186645
C	-4.592113	-1.640600	-1.192805
C	1.731489	-2.566884	-0.731953
C	3.492624	0.885626	2.120885
C	0.254411	1.205125	0.277642
C	3.770355	-1.152211	-0.696557
C	2.945427	3.208350	1.901612
C	3.782844	2.238032	2.371628
C	0.899045	3.876673	0.708533
C	-5.067248	-2.205814	0.151074
C	-5.308066	-2.353080	-2.347752
C	-4.868571	-0.131236	-1.255966
C	0.251381	-2.557827	-0.567750
C	-0.571533	2.199143	-0.173568
C	-0.243894	3.550399	0.034160
C	-3.151678	-1.852073	-1.322472
C	-0.563052	-2.151565	-1.551148
C	-1.961113	-2.019132	-1.422946
H	2.777293	-1.578617	1.706010
H	1.086594	-1.212189	1.368549
H	2.019718	-2.726106	-1.771706
H	2.217681	-3.332009	-0.125805
H	4.170929	0.125158	2.490054
H	-0.065253	0.178939	0.138204
H	4.321035	-1.935017	-0.180021
H	4.160742	-0.179673	-0.411472
H	3.871575	-1.286015	-1.770315
H	3.169242	4.252561	2.080070
H	4.670314	2.500817	2.929787
H	1.146957	4.914892	0.889628
H	-4.875121	-3.276043	0.222665
H	-6.141265	-2.049954	0.257891
H	-4.571523	-1.713946	0.987946
H	-4.985980	-1.968159	-3.314831
H	-5.121675	-3.426409	-2.329163
H	-6.384165	-2.197097	-2.263581
H	-4.368370	0.399243	-0.445153
H	-4.536942	0.294527	-2.202868
H	-5.939985	0.049422	-1.162663
H	-0.167064	-2.873121	0.380064
H	-1.490984	1.940315	-0.681768
H	-0.904472	4.326310	-0.326877
H	-0.140680	-1.879458	-2.517320
H	1.834451	-0.519971	-0.846851

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	1.513180
N1	C10	1.483300
N1	H48	1.023957
N1	C7	1.513733
C2	H24	1.089330
C2	H23	1.090319
C2	C3	1.493963
C3	C4	1.425302
C3	C8	1.371864
C4	C9	1.415715
C4	C5	1.419799
C5	C11	1.413386
C5	C13	1.412295
C6	C20	1.461639
C6	C16	1.535773
C6	C14	1.533372
C6	C15	1.534314
C7	H25	1.090648
C7	H26	1.090511
C7	C17	1.489216
C8	C12	1.405739
C8	H27	1.083833
C9	C18	1.368885
C9	H28	1.083829
C10	H30	1.086050
C10	H31	1.086787
C10	H29	1.087586
C11	C12	1.365174
C11	H32	1.082736
C12	H33	1.080833
C13	H34	1.082661
C13	C19	1.366581
C14	H35	1.089692
C14	H36	1.090511
C14	H37	1.089969
C15	H38	1.089562
C15	H40	1.090598
C15	H39	1.089551
C16	H41	1.090425
C16	H43	1.090537
C16	H42	1.089897
C17	H44	1.082986
C17	C21	1.339933
C18	C19	1.405842
C18	H45	1.081965
C19	H46	1.081087
C20	C22	1.206420
C21	C22	1.410159
C21	H47	1.089004

Total SCF energy

	Value	Units
Total Energy	-870.41682383	Eh
Nuclear Repulsion	1686.96486961	Eh
Electronic Energy	-2557.38169344	Eh
One Electron Energy	-4505.62074170	Eh
Two Electron Energy	1948.23904826	Eh
Potential Energy	-1736.66342818	Eh
Kinetic Energy	866.24660435	Eh
Virial Ratio	2.00481413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.39600	16.05279	2.65679
y	-12.32084	11.17866	-1.14218
z	-6.53160	6.16056	-0.37104
μ [Debye]			7.41088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41682383	Eh
Dispersion correction	-0.02223633	Eh
Final Single Point Energy	-870.43906016	Eh
Nuclear Repulsion	1686.96486961	Eh

Report data

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