terbinafine_CONF198_water

Title:	terbinafine_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433399
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_CONF198_water
N	-0.380569	0.001147	-0.095758
C	-1.729391	0.498650	-0.292995
C	-2.128486	1.612572	0.644145
C	-3.311672	2.366158	0.376832
C	-3.689124	3.410910	1.263966
C	5.593812	-4.009628	-0.611224
C	-0.229260	-1.296986	-0.740539
C	-1.401528	1.902119	1.770406
C	-4.145086	2.109179	-0.740368
C	0.588955	0.943209	-0.628308
C	-2.897152	3.680134	2.403984
C	-1.781022	2.934656	2.651426
C	-4.856412	4.164262	0.997134
C	6.117879	-4.706137	-1.871206
C	5.438667	-5.031335	0.520173
C	6.570229	-2.908457	-0.182086
C	1.095673	-1.914027	-0.443977
C	-5.272494	2.851164	-0.970034
C	-5.633060	3.894028	-0.095374
C	4.286543	-3.411727	-0.897942
C	1.945738	-2.321239	-1.390495
C	3.204881	-2.921117	-1.115361
H	-2.426853	-0.332324	-0.146791
H	-1.872296	0.824358	-1.335220
H	-1.013129	-1.957283	-0.356049
H	-0.373896	-1.237014	-1.831271
H	-0.509058	1.333225	1.991593
H	-3.900041	1.311131	-1.427603
H	0.447845	1.930162	-0.190736
H	0.517580	1.049493	-1.721294
H	1.604786	0.628848	-0.390129
H	-3.191322	4.479300	3.073460
H	-1.173846	3.132277	3.525291
H	-5.126794	4.961172	1.679448
H	5.441625	-5.496545	-2.198720
H	7.090698	-5.157429	-1.668482
H	6.238533	-4.000345	-2.693775
H	6.405626	-5.484724	0.745455
H	5.066672	-4.560954	1.431032
H	4.749022	-5.829119	0.242529
H	7.546615	-3.343636	0.038462
H	6.701990	-2.165143	-0.969170
H	6.219886	-2.395574	0.714222
H	1.357656	-2.038664	0.602131
H	-5.893568	2.634014	-1.829212
H	-6.524293	4.476375	-0.288997
H	1.683949	-2.189836	-2.436886

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	1.457322
N1	C2	1.451114
N1	C10	1.452951
C2	C3	1.509414
C2	H23	1.094690
C2	H24	1.101245
C3	C4	1.428033
C3	C8	1.371411
C4	C5	1.421613
C4	C9	1.417305
C5	C11	1.413981
C5	C13	1.414673
C6	C15	1.532323
C6	C14	1.532098
C6	C20	1.465826
C6	C16	1.533012
C7	C17	1.491354
C7	H26	1.101913
C7	H25	1.094658
C8	H27	1.081234
C8	C12	1.409377
C9	H28	1.081305
C9	C18	1.369064
C10	H30	1.100459
C10	H31	1.089709
C10	H29	1.088787
C11	C12	1.364812
C11	H32	1.083236
C12	H33	1.082292
C13	C19	1.367400
C13	H34	1.083386
C14	H37	1.090559
C14	H36	1.091393
C14	H35	1.090564
C15	H38	1.091478
C15	H39	1.090552
C15	H40	1.090484
C16	H43	1.090485
C16	H42	1.090586
C16	H41	1.091491
C17	H44	1.085593
C17	C21	1.335788
C18	C19	1.408049
C18	H45	1.082162
C19	H46	1.082088
C20	C22	1.207461
C21	C22	1.421616
C21	H47	1.086616

Solvation input


CPCM Dielectric	-0.02124690Eh
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	-870.03092467	Eh
Nuclear Repulsion	1558.70987370	Eh
Electronic Energy	-2428.74079837	Eh
One Electron Energy	-4269.83071087	Eh
Two Electron Energy	1841.08991251	Eh
Potential Energy	-1735.89937064	Eh
Kinetic Energy	865.86844597	Eh
Virial Ratio	2.00480729
Dispersion correction	-0.018451699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.49709	-27.41919	0.07790
y	-18.43715	18.28485	-0.15230
z	-5.18211	4.76251	-0.41960
μ [Debye]			1.15177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03092467	Eh
Final Single Point Energy	-870.04937637
CPCM Dielectric	-0.0212469	Eh
Nuclear Repulsion	1558.7098737	Eh
Dispersion correction	-0.018451699	Eh

Report data

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