terbinafine_CONF51_water

Title:	terbinafine_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433362
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_CONF51_water
N	-1.554971	-0.467243	-1.033872
C	-1.147272	0.906849	-1.305096
C	-1.351838	1.831484	-0.136424
C	-2.656816	2.229019	0.278210
C	-2.796287	3.087344	1.403137
C	5.160675	-3.291637	-0.533133
C	-0.867099	-1.076850	0.098167
C	-0.262389	2.300285	0.554352
C	-3.832054	1.815656	-0.395619
C	-1.427773	-1.268147	-2.234647
C	-1.641825	3.532218	2.089919
C	-0.399901	3.149009	1.670399
C	-4.088981	3.487949	1.817397
C	5.839241	-3.195253	0.838317
C	5.794535	-2.282522	-1.496029
C	5.318723	-4.710539	-1.090600
C	0.608760	-1.282289	-0.067180
C	-5.068892	2.222831	0.026126
C	-5.203147	3.064283	1.147319
C	3.734710	-2.988354	-0.383340
C	1.167159	-2.496311	-0.103067
C	2.559831	-2.739118	-0.255316
H	-1.732008	1.255943	-2.160939
H	-0.095583	0.973467	-1.621466
H	-1.045751	-0.459203	0.982241
H	-1.341107	-2.041090	0.297474
H	0.731294	2.004642	0.238138
H	-3.755214	1.169270	-1.257588
H	-1.735759	-2.294749	-2.032814
H	-0.410971	-1.301314	-2.648650
H	-2.085279	-0.873580	-3.011162
H	-1.759865	4.182685	2.948194
H	0.484625	3.491041	2.192389
H	-4.180391	4.140998	2.676557
H	5.744185	-2.193134	1.257959
H	6.902520	-3.422435	0.744044
H	5.405384	-3.902346	1.546194
H	5.695101	-1.262352	-1.123645
H	6.858302	-2.497944	-1.610851
H	5.332921	-2.330859	-2.482892
H	4.877146	-5.450586	-0.422175
H	4.844283	-4.809255	-2.067591
H	6.377607	-4.948974	-1.204707
H	1.239160	-0.402483	-0.163346
H	-5.952827	1.894394	-0.503951
H	-6.187914	3.375226	1.471928
H	0.533985	-3.375751	-0.007611

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	1.458736
N1	C7	1.458184
N1	C10	1.448961
C2	H23	1.093732
C2	C3	1.504191
C2	H24	1.100263
C3	C4	1.425806
C3	C8	1.372532
C4	C9	1.416368
C4	C5	1.421842
C5	C13	1.415328
C5	C11	1.415049
C6	C20	1.465536
C6	C16	1.532655
C6	C14	1.533172
C6	C15	1.532077
C7	H26	1.092779
C7	H25	1.093157
C7	C17	1.499235
C8	C12	1.408830
C8	H27	1.083883
C9	C18	1.368732
C9	H28	1.080143
C10	H30	1.098356
C10	H31	1.091317
C10	H29	1.090644
C11	C12	1.365731
C11	H32	1.083364
C12	H33	1.082518
C13	H34	1.083044
C13	C19	1.367429
C14	H37	1.090551
C14	H36	1.091358
C14	H35	1.090586
C15	H39	1.091417
C15	H40	1.090561
C15	H38	1.090552
C16	H43	1.091378
C16	H42	1.090573
C16	H41	1.090620
C17	C21	1.336767
C17	H44	1.086605
C18	C19	1.408240
C18	H45	1.081755
C19	H46	1.082508
C20	C22	1.207828
C21	C22	1.421855
C21	H47	1.087858

Solvation input


CPCM Dielectric	-0.02207939Eh
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	-870.03035112	Eh
Nuclear Repulsion	1610.43834303	Eh
Electronic Energy	-2480.46869415	Eh
One Electron Energy	-4373.39719639	Eh
Two Electron Energy	1892.92850224	Eh
Potential Energy	-1735.89368695	Eh
Kinetic Energy	865.86333583	Eh
Virial Ratio	2.00481256
Dispersion correction	-0.020012792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49310	-22.90626	0.58684
y	-18.04640	18.01410	-0.03230
z	-7.52479	7.31926	-0.20552
μ [Debye]			1.58260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03035112	Eh
Final Single Point Energy	-870.05036391
CPCM Dielectric	-0.02207939	Eh
Nuclear Repulsion	1610.43834303	Eh
Dispersion correction	-0.020012792	Eh

Report data

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