terbinafine_CONF79_octanol

Title:	terbinafine_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433436
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_CONF79_octanol
N	-2.242917	-1.347656	0.599931
C	-2.288916	-0.427782	-0.526940
C	-2.529310	0.999337	-0.113621
C	-1.523816	1.748112	0.567259
C	-1.792838	3.093916	0.937511
C	4.563658	-1.894120	-1.292851
C	-1.629725	-2.614139	0.222817
C	-3.726365	1.602390	-0.403621
C	-0.250375	1.211754	0.877447
C	-3.552540	-1.535450	1.184970
C	-3.045582	3.668945	0.618285
C	-3.990947	2.938679	-0.042406
C	-0.797912	3.842252	1.609849
C	5.369129	-3.056097	-0.701048
C	4.846183	-0.611493	-0.501442
C	4.945441	-1.693153	-2.763160
C	-0.148062	-2.465666	0.113159
C	0.695673	1.962596	1.520850
C	0.419818	3.291418	1.897810
C	3.132125	-2.196046	-1.202666
C	0.544558	-2.622294	-1.018324
C	1.947985	-2.413778	-1.111526
H	-3.066525	-0.723556	-1.249798
H	-1.339874	-0.491553	-1.065172
H	-1.848276	-3.338889	1.012379
H	-2.048600	-3.029008	-0.707996
H	-4.491399	1.036957	-0.923118
H	-0.014294	0.194595	0.599298
H	-4.285862	-1.972491	0.489374
H	-3.956389	-0.584007	1.532194
H	-3.482567	-2.192341	2.052818
H	-3.239060	4.696945	0.900874
H	-4.947920	3.378959	-0.291521
H	-1.016683	4.865670	1.891246
H	5.117798	-3.221355	0.347481
H	6.437080	-2.837155	-0.760517
H	5.185888	-3.984747	-1.243138
H	4.287817	0.235041	-0.903526
H	4.575831	-0.724674	0.549363
H	5.909084	-0.366626	-0.550859
H	4.749300	-2.590108	-3.352192
H	4.388896	-0.867929	-3.209662
H	6.009685	-1.463652	-2.844981
H	0.372589	-2.185208	1.023838
H	1.664133	1.532243	1.742412
H	1.174401	3.873384	2.411176
H	0.027203	-2.901339	-1.932601

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	C10	1.446599
N1	C2	1.455377
N1	C7	1.456777
C2	C3	1.505088
C2	H23	1.102126
C2	H24	1.092905
C3	C4	1.426632
C3	C8	1.371391
C4	C5	1.421495
C4	C9	1.416174
C5	C11	1.414896
C5	C13	1.414893
C6	C16	1.532304
C6	C20	1.465803
C6	C14	1.532712
C6	C15	1.533389
C7	C17	1.493116
C7	H26	1.101810
C7	H25	1.093817
C8	C12	1.409308
C8	H27	1.083914
C9	C18	1.368480
C9	H28	1.080608
C10	H29	1.101190
C10	H31	1.090671
C10	H30	1.090368
C11	H32	1.083547
C11	C12	1.365107
C12	H33	1.082452
C13	H34	1.083711
C13	C19	1.367189
C14	H35	1.090821
C14	H36	1.091784
C14	H37	1.090793
C15	H39	1.090913
C15	H40	1.091861
C15	H38	1.090901
C16	H43	1.091779
C16	H42	1.090918
C16	H41	1.090852
C17	H44	1.085850
C17	C21	1.335855
C18	H45	1.082686
C18	C19	1.408532
C19	H46	1.082416
C20	C22	1.207436
C21	C22	1.421891
C21	H47	1.086934

Solvation input


CPCM Dielectric	-0.01882069Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.04513398	Eh
Nuclear Repulsion	1653.10419123	Eh
Electronic Energy	-2523.14932521	Eh
One Electron Energy	-4458.89927606	Eh
Two Electron Energy	1935.74995085	Eh
Potential Energy	-1735.90566727	Eh
Kinetic Energy	865.86053329	Eh
Virial Ratio	2.00483288
Dispersion correction	-0.020569995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21942	-15.32501	-0.10559
y	-12.93133	12.72610	-0.20522
z	-4.39149	4.21616	-0.17533
μ [Debye]			0.73670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04513398	Eh
Final Single Point Energy	-870.06570397
CPCM Dielectric	-0.01882069	Eh
Nuclear Repulsion	1653.10419123	Eh
Dispersion correction	-0.020569995	Eh

Report data

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