terbinafine_CONF268_gas

Title:	terbinafine_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433544
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_CONF268_gas
N	-1.847771	-0.788049	-0.846285
C	-1.327279	0.421803	-1.447414
C	-1.202538	1.560944	-0.472199
C	-2.352191	2.142823	0.135851
C	-2.184022	3.237866	1.024223
C	4.851569	-3.164641	-0.210248
C	-1.258187	-1.211723	0.396633
C	0.038430	2.054970	-0.168404
C	-3.665059	1.676240	-0.112889
C	-2.167208	-1.825020	-1.793570
C	-0.882578	3.716175	1.300671
C	0.205665	3.135061	0.719396
C	-3.321420	3.830807	1.616991
C	5.793829	-1.954767	-0.181193
C	5.211407	-4.070688	-1.394113
C	4.980581	-3.950394	1.100357
C	0.164534	-1.685832	0.428676
C	-4.746223	2.271989	0.476023
C	-4.576385	3.362524	1.349154
C	3.471950	-2.695441	-0.356744
C	0.996823	-1.850242	-0.602890
C	2.335221	-2.307396	-0.460935
H	-2.017338	0.707689	-2.250101
H	-0.351680	0.282143	-1.936088
H	-1.348289	-0.394606	1.120377
H	-1.887056	-2.010188	0.808297
H	0.912958	1.600969	-0.618468
H	-3.809743	0.819667	-0.755579
H	-1.314041	-2.230337	-2.354492
H	-2.883355	-1.444981	-2.526310
H	-2.642870	-2.660631	-1.278803
H	-0.763735	4.550248	1.981741
H	1.201534	3.498681	0.935078
H	-3.182002	4.667278	2.291198
H	5.556368	-1.291332	0.650381
H	5.720433	-1.377503	-1.102999
H	6.828703	-2.284378	-0.068457
H	5.130881	-3.534574	-2.339853
H	6.237570	-4.430288	-1.295419
H	4.552001	-4.937336	-1.441975
H	4.728596	-3.327331	1.958577
H	4.318914	-4.816615	1.107720
H	6.005158	-4.305352	1.228183
H	0.536454	-1.915535	1.423723
H	-5.741922	1.899109	0.274330
H	-5.440472	3.824010	1.808744
H	0.671981	-1.635366	-1.614498

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	C7	1.439428
N1	C2	1.447760
N1	C10	1.440381
C2	H24	1.100046
C2	C3	1.504741
C2	H23	1.096457
C3	C4	1.424784
C3	C8	1.369801
C4	C9	1.415342
C4	C5	1.420072
C5	C11	1.413846
C5	C13	1.413021
C6	C20	1.464568
C6	C16	1.533538
C6	C15	1.533604
C6	C14	1.533784
C7	H25	1.095264
C7	H26	1.096581
C7	C17	1.499980
C8	C12	1.408103
C8	H27	1.083270
C9	C18	1.367717
C9	H28	1.080602
C10	H31	1.090635
C10	H30	1.092796
C10	H29	1.098549
C11	H32	1.083355
C11	C12	1.363762
C12	H33	1.081893
C13	H34	1.083363
C13	C19	1.366002
C14	H37	1.091933
C14	H36	1.090113
C14	H35	1.089977
C15	H38	1.090104
C15	H39	1.091816
C15	H40	1.090039
C16	H43	1.091830
C16	H41	1.090067
C16	H42	1.090044
C17	H44	1.086833
C17	C21	1.335614
C18	H45	1.082190
C18	C19	1.407291
C19	H46	1.082053
C20	C22	1.205648
C21	H47	1.083995
C21	C22	1.421425

Total SCF energy

	Value	Units
Total Energy	-870.01984964	Eh
Nuclear Repulsion	1638.95786105	Eh
Electronic Energy	-2508.97771069	Eh
One Electron Energy	-4429.72866964	Eh
Two Electron Energy	1920.75095896	Eh
Potential Energy	-1735.90489062	Eh
Kinetic Energy	865.88504099	Eh
Virial Ratio	2.00477524
Dispersion correction	-0.020847683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73254	-19.63614	0.09639
y	-19.50205	19.33370	-0.16835
z	-3.77676	3.84912	0.07236
μ [Debye]			0.52629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.01984964	Eh
Final Single Point Energy	-870.04069732
Nuclear Repulsion	1638.95786105	Eh
Dispersion correction	-0.020847683	Eh

Report data

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