terbinafine_CONF34_gas

Title:	terbinafine_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433541
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_CONF34_gas
N	-1.900370	-0.863621	-0.453628
C	-3.132250	-0.317453	0.080866
C	-2.936797	0.884216	0.967108
C	-2.306431	2.070269	0.488841
C	-2.178144	3.182863	1.362534
C	4.991616	-2.774940	-1.378484
C	-0.946242	-1.260855	0.562402
C	-3.400760	0.847943	2.256099
C	-1.808417	2.194331	-0.830484
C	-2.163119	-1.919087	-1.402858
C	-2.672121	3.093663	2.683982
C	-3.272310	1.950436	3.122006
C	-1.561746	4.365418	0.895260
C	5.566927	-4.159435	-1.058774
C	5.885653	-1.690268	-0.764607
C	4.915919	-2.582299	-2.898514
C	0.427190	-1.386885	-0.008508
C	-1.223274	3.355688	-1.254699
C	-1.093185	4.453739	-0.384573
C	3.642279	-2.666813	-0.819811
C	1.205716	-2.461091	0.136840
C	2.524500	-2.562142	-0.380890
H	-3.709344	-1.073393	0.641427
H	-3.760123	-0.035203	-0.771672
H	-0.924234	-0.482406	1.330667
H	-1.237249	-2.195549	1.073346
H	-3.878345	-0.053857	2.620587
H	-1.867152	1.348274	-1.499048
H	-1.231061	-2.274928	-1.841109
H	-2.789369	-1.544730	-2.214327
H	-2.676001	-2.786854	-0.957149
H	-2.567242	3.947458	3.342288
H	-3.650826	1.882814	4.133248
H	-1.466311	5.205684	1.572398
H	6.571271	-4.255493	-1.475954
H	4.947741	-4.950973	-1.480913
H	5.631108	-4.319982	0.017421
H	5.953267	-1.801203	0.317533
H	6.894501	-1.757092	-1.176685
H	5.498643	-0.693636	-0.976392
H	4.286310	-3.342909	-3.360133
H	4.502153	-1.605865	-3.150155
H	5.912385	-2.652551	-3.339321
H	0.793375	-0.524653	-0.555953
H	-0.849320	3.429132	-2.267516
H	-0.622560	5.364170	-0.731578
H	0.828860	-3.323654	0.679936

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	1.449659
N1	C10	1.443635
N1	C7	1.449301
C2	C3	1.505867
C2	H23	1.103953
C2	H24	1.095769
C3	C4	1.425771
C3	C8	1.370429
C4	C5	1.420444
C4	C9	1.415637
C5	C11	1.413575
C5	C13	1.413056
C6	C20	1.464417
C6	C14	1.532979
C6	C16	1.534057
C6	C15	1.533838
C7	C17	1.492695
C7	H25	1.093937
C7	H26	1.104265
C8	H27	1.083597
C8	C12	1.407759
C9	C18	1.367882
C9	H28	1.079926
C10	H31	1.102145
C10	H29	1.089688
C10	H30	1.091244
C11	H32	1.083205
C11	C12	1.363473
C12	H33	1.081877
C13	C19	1.365768
C13	H34	1.083361
C14	H37	1.089996
C14	H36	1.090011
C14	H35	1.091775
C15	H40	1.089911
C15	H39	1.091810
C15	H38	1.089911
C16	H41	1.089967
C16	H43	1.091875
C16	H42	1.089931
C17	C21	1.334596
C17	H44	1.085003
C18	C19	1.407039
C18	H45	1.082143
C19	H46	1.082028
C20	C22	1.205420
C21	C22	1.420369
C21	H47	1.086733

Total SCF energy

	Value	Units
Total Energy	-870.02504048	Eh
Nuclear Repulsion	1615.72278472	Eh
Electronic Energy	-2485.74782521	Eh
One Electron Energy	-4383.24656683	Eh
Two Electron Energy	1897.49874162	Eh
Potential Energy	-1735.91759243	Eh
Kinetic Energy	865.89255195	Eh
Virial Ratio	2.00477252
Dispersion correction	-0.019746159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.32942	-19.35916	-0.02974
y	-17.41447	17.29633	-0.11814
z	-9.44876	9.42153	-0.02723
μ [Debye]			0.31728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02504048	Eh
Final Single Point Energy	-870.04478664
Nuclear Repulsion	1615.72278472	Eh
Dispersion correction	-0.019746159	Eh

Report data

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