terbinafine_CONF17_water

Title:	terbinafine_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433412
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_CONF17_water
N	-3.495065	-1.392066	-0.132798
C	-3.503053	0.047858	0.103157
C	-2.258932	0.652545	0.720770
C	-1.270414	1.335474	-0.050702
C	-0.080479	1.784785	0.587923
C	3.785029	-0.955116	-0.014658
C	-2.485688	-1.863397	-1.066082
C	-2.057738	0.512146	2.073851
C	-1.401899	1.576471	-1.440802
C	-3.557708	-2.194154	1.070524
C	0.093906	1.576370	1.974765
C	-0.884482	0.964724	2.705723
C	0.924302	2.427924	-0.174113
C	3.732006	-0.008994	1.190489
C	4.649963	-0.338032	-1.118265
C	4.371160	-2.304925	0.413927
C	-1.060978	-1.807452	-0.598546
C	-0.415444	2.203702	-2.151744
C	0.767122	2.630692	-1.516055
C	2.425153	-1.156921	-0.523486
C	-0.045872	-1.426538	-1.378517
C	1.294127	-1.310946	-0.918911
H	-4.347577	0.252506	0.764995
H	-3.744470	0.538736	-0.839489
H	-2.731934	-2.904825	-1.301869
H	-2.583265	-1.309720	-2.003747
H	-2.822603	0.039171	2.677746
H	-2.289631	1.251780	-1.965090
H	-4.410297	-1.884197	1.676401
H	-2.670611	-2.157242	1.714491
H	-3.713238	-3.239406	0.797280
H	1.007321	1.917983	2.446887
H	-0.763597	0.821504	3.771585
H	1.825731	2.757234	0.328990
H	4.735616	0.133427	1.595606
H	3.101449	-0.410161	1.984943
H	3.341683	0.969674	0.908595
H	5.664788	-0.176782	-0.750095
H	4.707421	-0.991203	-1.989737
H	4.251373	0.624681	-1.440996
H	3.775790	-2.761505	1.205395
H	4.414856	-3.002358	-0.423333
H	5.385933	-2.167698	0.791900
H	-0.854913	-2.097661	0.426928
H	-0.542901	2.370340	-3.213495
H	1.542639	3.120063	-2.090517
H	-0.236527	-1.127829	-2.405512

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	1.459150
N1	C7	1.453277
N1	C10	1.447499
C2	C3	1.514902
C2	H23	1.092305
C2	H24	1.089874
C3	C4	1.427841
C3	C8	1.375143
C4	C9	1.416949
C4	C5	1.423259
C5	C11	1.413215
C5	C13	1.415596
C6	C16	1.532716
C6	C20	1.465911
C6	C15	1.531944
C6	C14	1.533081
C7	H26	1.093296
C7	C17	1.500506
C7	H25	1.095812
C8	C12	1.407345
C8	H27	1.083242
C9	C18	1.368193
C9	H28	1.080912
C10	H30	1.096812
C10	H29	1.090903
C10	H31	1.091514
C11	H32	1.083478
C11	C12	1.365889
C12	H33	1.082214
C13	C19	1.366246
C13	H34	1.083574
C14	H37	1.090691
C14	H35	1.091621
C14	H36	1.090731
C15	H38	1.091522
C15	H39	1.090595
C15	H40	1.090800
C16	H42	1.090562
C16	H43	1.091540
C16	H41	1.090574
C17	H44	1.085487
C17	C21	1.335624
C18	H45	1.082279
C18	C19	1.408859
C19	H46	1.082089
C20	C22	1.208017
C21	H47	1.086414
C21	C22	1.421336

Solvation input


CPCM Dielectric	-0.02464692Eh
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	-870.02590273	Eh
Nuclear Repulsion	1783.46798976	Eh
Electronic Energy	-2653.49389249	Eh
One Electron Energy	-4720.09531627	Eh
Two Electron Energy	2066.60142378	Eh
Potential Energy	-1735.90848897	Eh
Kinetic Energy	865.88258625	Eh
Virial Ratio	2.00478508
Dispersion correction	-0.026553874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.32286	-11.15393	0.16893
y	-8.79135	8.81837	0.02702
z	2.54254	-2.17685	0.36569
μ [Debye]			1.02618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02590273	Eh
Final Single Point Energy	-870.0524566
CPCM Dielectric	-0.02464692	Eh
Nuclear Repulsion	1783.46798976	Eh
Dispersion correction	-0.026553874	Eh

Report data

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