terbinafine_CONF88_gas

Title:	terbinafine_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466871
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_CONF88_gas
N	1.532324	-0.996677	0.452148
C	2.577729	-0.405663	1.370510
C	3.139134	0.856613	0.803834
C	2.327429	2.025184	0.730106
C	2.862701	3.179865	0.101649
C	-5.212459	-2.585308	-1.332192
C	0.696188	-2.052033	1.141651
C	4.424309	0.878334	0.325440
C	1.012764	2.097386	1.250883
C	2.119335	-1.488733	-0.818855
C	4.189902	3.155324	-0.384013
C	4.962636	2.036511	-0.261993
C	2.063472	4.338435	-0.015664
C	-5.165860	-1.935869	-2.722615
C	-6.351915	-1.976025	-0.504793
C	-5.412768	-4.100863	-1.467813
C	-0.509058	-2.407938	0.345401
C	0.264348	3.236684	1.125687
C	0.788667	4.366792	0.475009
C	-3.942939	-2.337166	-0.651658
C	-1.705433	-1.869531	0.619110
C	-2.896701	-2.139844	-0.084444
H	3.345819	-1.166962	1.507816
H	2.093372	-0.247599	2.335271
H	1.355207	-2.903414	1.318305
H	0.416413	-1.635537	2.110021
H	5.041770	-0.009301	0.399387
H	0.589176	1.269519	1.809885
H	1.322660	-1.812404	-1.481840
H	2.781400	-2.323981	-0.602434
H	2.679541	-0.687751	-1.291500
H	4.591489	4.045736	-0.851396
H	5.981705	2.030266	-0.622467
H	2.480526	5.213314	-0.498090
H	-5.019435	-0.857915	-2.655028
H	-6.108445	-2.114393	-3.241516
H	-4.363150	-2.352751	-3.330769
H	-6.397862	-2.414103	0.492086
H	-6.233471	-0.897836	-0.397667
H	-7.306894	-2.162069	-0.997710
H	-5.434113	-4.588432	-0.493165
H	-6.361897	-4.302991	-1.965749
H	-4.618261	-4.556553	-2.058906
H	-0.412036	-3.133549	-0.452573
H	-0.732448	3.274724	1.543966
H	0.186871	5.260118	0.381631
H	-1.793851	-1.172856	1.451081
H	0.889768	-0.237279	0.207539

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	C7	1.512717
N1	C2	1.511806
N1	C10	1.483964
N1	H48	1.024401
C2	C3	1.493197
C2	H24	1.091031
C2	H23	1.090134
C3	C4	1.424731
C3	C8	1.371498
C4	C5	1.419423
C4	C9	1.415898
C5	C13	1.412379
C5	C11	1.413482
C6	C20	1.461637
C6	C16	1.534739
C6	C14	1.535324
C6	C15	1.534332
C7	H25	1.091037
C7	H26	1.090634
C7	C17	1.487716
C8	C12	1.405791
C8	H27	1.083800
C9	C18	1.368868
C9	H28	1.085022
C10	H31	1.085724
C10	H30	1.087569
C10	H29	1.085819
C11	H32	1.082845
C11	C12	1.365192
C12	H33	1.080964
C13	C19	1.366269
C13	H34	1.082627
C14	H36	1.090686
C14	H35	1.089951
C14	H37	1.089947
C15	H39	1.089953
C15	H38	1.089858
C15	H40	1.090672
C16	H42	1.090707
C16	H43	1.090085
C16	H41	1.090008
C17	H44	1.082907
C17	C21	1.340191
C18	H45	1.081668
C18	C19	1.405502
C19	H46	1.081161
C20	C22	1.206351
C21	H47	1.088738
C21	C22	1.409673

Total SCF energy

	Value	Units
Total Energy	-870.41711212	Eh
Nuclear Repulsion	1628.95610297	Eh
Electronic Energy	-2499.37321509	Eh
One Electron Energy	-4389.71847884	Eh
Two Electron Energy	1890.34526374	Eh
Potential Energy	-1736.65570027	Eh
Kinetic Energy	866.23858815	Eh
Virial Ratio	2.00482376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97219	21.75148	1.77929
y	-17.50568	16.62509	-0.88059
z	-6.87759	7.12815	0.25055
μ [Debye]			5.08620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41711212	Eh
Dispersion correction	-0.02057162	Eh
Final Single Point Energy	-870.43768374	Eh
Nuclear Repulsion	1628.95610297	Eh

Report data

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