terbinafine_CONF71_gas

Title:	terbinafine_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433525
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_CONF71_gas
N	-1.385581	-0.396028	-0.707132
C	-0.616484	0.595626	0.018803
C	-1.465077	1.469349	0.904676
C	-2.455023	2.340258	0.363324
C	-3.193757	3.177689	1.241020
C	5.131413	-3.580941	-0.317386
C	-0.615888	-1.043196	-1.754247
C	-1.263471	1.449900	2.259794
C	-2.724754	2.421336	-1.023670
C	-2.092961	-1.317271	0.151786
C	-2.948705	3.118322	2.632031
C	-2.005153	2.269892	3.131547
C	-4.157923	4.063210	0.708593
C	4.693418	-4.956290	0.200935
C	5.819203	-2.798496	0.808942
C	6.102826	-3.756370	-1.490675
C	0.569522	-1.840727	-1.290094
C	-3.658493	3.294679	-1.509278
C	-4.385248	4.125895	-0.636711
C	3.952403	-2.839319	-0.769630
C	1.833321	-1.506547	-1.562984
C	2.971384	-2.236804	-1.127579
H	-0.100761	1.221299	-0.718614
H	0.177295	0.143341	0.633650
H	-1.298153	-1.693191	-2.311543
H	-0.279169	-0.274055	-2.457168
H	-0.511221	0.787919	2.672118
H	-2.201684	1.764358	-1.703009
H	-1.442369	-1.915262	0.807723
H	-2.681542	-2.005465	-0.456557
H	-2.787385	-0.773331	0.791433
H	-3.519659	3.758704	3.293520
H	-1.817547	2.224778	4.196203
H	-4.714862	4.697126	1.388114
H	3.995864	-4.859627	1.032952
H	5.559901	-5.521682	0.549151
H	4.204443	-5.534794	-0.582860
H	5.149515	-2.658267	1.657357
H	6.700820	-3.339553	1.157989
H	6.139133	-1.814283	0.466673
H	6.430830	-2.792127	-1.879004
H	6.986771	-4.308978	-1.166337
H	5.639344	-4.308679	-2.308081
H	0.379844	-2.726414	-0.691959
H	-3.847514	3.342736	-2.573744
H	-5.123151	4.810356	-1.034013
H	2.029909	-0.617768	-2.157768

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	1.451793
N1	C10	1.444581
N1	C2	1.449783
C2	C3	1.506079
C2	H23	1.096002
C2	H24	1.101219
C3	C8	1.370171
C3	C4	1.425320
C4	C5	1.420341
C4	C9	1.415302
C5	C11	1.413678
C5	C13	1.413238
C6	C14	1.533650
C6	C15	1.534239
C6	C20	1.464443
C6	C16	1.533305
C7	H26	1.095014
C7	C17	1.502229
C7	H25	1.094787
C8	C12	1.407989
C8	H27	1.083564
C9	C18	1.367630
C9	H28	1.080150
C10	H31	1.089607
C10	H29	1.100507
C10	H30	1.090926
C11	C12	1.363686
C11	H32	1.083349
C12	H33	1.082000
C13	H34	1.083411
C13	C19	1.365814
C14	H36	1.091657
C14	H35	1.090036
C14	H37	1.089999
C15	H39	1.091707
C15	H40	1.090036
C15	H38	1.089933
C16	H41	1.090023
C16	H43	1.089960
C16	H42	1.091755
C17	C21	1.335415
C17	H44	1.085442
C18	H45	1.082186
C18	C19	1.407290
C19	H46	1.082052
C20	C22	1.205633
C21	H47	1.087356
C21	C22	1.420577

Total SCF energy

	Value	Units
Total Energy	-870.02334852	Eh
Nuclear Repulsion	1599.97668952	Eh
Electronic Energy	-2470.00003804	Eh
One Electron Energy	-4351.72905262	Eh
Two Electron Energy	1881.72901458	Eh
Potential Energy	-1735.90464481	Eh
Kinetic Energy	865.88129629	Eh
Virial Ratio	2.00478363
Dispersion correction	-0.019771633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81785	-21.55953	0.25833
y	-21.11609	20.76641	-0.34968
z	-1.30916	1.42606	0.11690
μ [Debye]			1.14430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02334852	Eh
Final Single Point Energy	-870.04312015
Nuclear Repulsion	1599.97668952	Eh
Dispersion correction	-0.019771633	Eh

Report data

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