terbinafine_CONF36_water

Title:	terbinafine_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433373
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_CONF36_water
N	-1.693432	-0.756987	-0.544570
C	-2.974427	-0.296668	-0.019699
C	-2.866300	0.891993	0.896539
C	-2.490948	2.179676	0.412116
C	-2.372081	3.258157	1.330736
C	5.108360	-2.953490	-1.251692
C	-0.795697	-1.187181	0.516568
C	-3.128149	0.735638	2.233925
C	-2.240574	2.438899	-0.957316
C	-1.923141	-1.836164	-1.485846
C	-2.642770	3.042007	2.701803
C	-3.021132	1.806792	3.142535
C	-1.987189	4.535305	0.859784
C	5.028184	-3.022360	-2.780800
C	5.744489	-4.236247	-0.708206
C	5.944985	-1.739632	-0.832178
C	0.591543	-1.392449	0.009196
C	-1.876470	3.686794	-1.384897
C	-1.739084	4.747194	-0.467463
C	3.752103	-2.813567	-0.711929
C	1.298620	-2.511960	0.186325
C	2.628682	-2.673779	-0.291410
H	-3.495850	-1.102249	0.521399
H	-3.609143	-0.048601	-0.874958
H	-0.758500	-0.401184	1.276131
H	-1.155727	-2.096443	1.025214
H	-3.415641	-0.241162	2.603884
H	-2.337298	1.641730	-1.679932
H	-2.401987	-2.714094	-1.026473
H	-0.984517	-2.166380	-1.930821
H	-2.565571	-1.493182	-2.297722
H	-2.549100	3.871073	3.392549
H	-3.232920	1.640515	4.190105
H	-1.893123	5.346076	1.572208
H	6.030989	-3.116164	-3.201552
H	4.571185	-2.122967	-3.194929
H	4.443679	-3.882496	-3.108911
H	5.167663	-5.116783	-0.993308
H	6.753169	-4.350117	-1.109337
H	5.815546	-4.214104	0.379783
H	6.019200	-1.664490	0.253209
H	6.955897	-1.827813	-1.234160
H	5.512885	-0.811509	-1.207954
H	1.042366	-0.557682	-0.518346
H	-1.691054	3.861447	-2.436457
H	-1.443140	5.727088	-0.817400
H	0.852916	-3.355468	0.705592

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	1.458880
N1	C10	1.450307
N1	C7	1.454994
C2	C3	1.504692
C2	H23	1.101649
C2	H24	1.093558
C3	C8	1.371719
C3	C4	1.426072
C4	C9	1.416061
C4	C5	1.421659
C5	C13	1.414583
C5	C11	1.414149
C6	C14	1.532757
C6	C20	1.466409
C6	C15	1.531503
C6	C16	1.532770
C7	H25	1.093669
C7	H26	1.102316
C7	C17	1.491307
C8	H27	1.083356
C8	C12	1.408686
C9	H28	1.080281
C9	C18	1.368444
C10	H29	1.100490
C10	H31	1.090640
C10	H30	1.089982
C11	H32	1.083169
C11	C12	1.364976
C12	H33	1.081622
C13	H34	1.083396
C13	C19	1.366762
C14	H37	1.090476
C14	H35	1.091535
C14	H36	1.090531
C15	H38	1.090576
C15	H40	1.090532
C15	H39	1.091470
C16	H43	1.090564
C16	H42	1.091471
C16	H41	1.090513
C17	C21	1.335903
C17	H44	1.085531
C18	C19	1.408903
C18	H45	1.081971
C19	H46	1.081772
C20	C22	1.207664
C21	C22	1.422491
C21	H47	1.086184

Solvation input


CPCM Dielectric	-0.02146477Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.03164210	Eh
Nuclear Repulsion	1603.62460591	Eh
Electronic Energy	-2473.65624801	Eh
One Electron Energy	-4359.94677186	Eh
Two Electron Energy	1886.29052385	Eh
Potential Energy	-1735.91054795	Eh
Kinetic Energy	865.87890585	Eh
Virial Ratio	2.00479598
Dispersion correction	-0.019347562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40167	-20.55208	-0.15041
y	-18.17222	17.90661	-0.26561
z	-9.06441	9.10982	0.04540
μ [Debye]			0.78440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0316421	Eh
Final Single Point Energy	-870.05098966
CPCM Dielectric	-0.02146477	Eh
Nuclear Repulsion	1603.62460591	Eh
Dispersion correction	-0.019347562	Eh

Report data

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