terbinafine_CONF105_water

Title:	terbinafine_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465921
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF105_water
N	1.663497	-1.015072	-0.488888
C	2.923514	-0.294803	-0.103311
C	2.804433	1.189327	-0.293657
C	2.637183	2.091596	0.797141
C	2.527327	3.482326	0.516027
C	-5.203050	-3.191703	-1.045467
C	0.503237	-0.654761	0.389952
C	2.861460	1.675648	-1.576774
C	2.571795	1.679197	2.151059
C	1.892483	-2.479535	-0.527551
C	2.577889	3.934244	-0.821693
C	2.740480	3.049408	-1.849584
C	2.365702	4.399073	1.581217
C	-6.275557	-3.000160	0.032454
C	-5.129792	-4.668591	-1.449131
C	-5.537244	-2.334589	-2.271206
C	-0.783621	-1.124761	-0.188277
C	2.414946	2.590430	3.159481
C	2.311467	3.966335	2.875941
C	-3.904062	-2.775731	-0.510819
C	-1.573853	-2.007346	0.427579
C	-2.831875	-2.419544	-0.085977
H	3.703887	-0.692787	-0.749950
H	3.156765	-0.595410	0.915164
H	0.701329	-1.080432	1.373433
H	0.492204	0.431708	0.473360
H	3.006420	0.986650	-2.401352
H	2.646639	0.631119	2.406577
H	0.988824	-2.978800	-0.863011
H	2.156019	-2.820802	0.470114
H	2.702157	-2.690082	-1.219748
H	2.488947	4.995740	-1.017923
H	2.784784	3.396863	-2.872820
H	2.284978	5.454067	1.349544
H	-6.063750	-3.603789	0.915589
H	-7.248871	-3.302390	-0.357775
H	-6.345846	-1.957022	0.342125
H	-6.091496	-4.987961	-1.854252
H	-4.370200	-4.834130	-2.213755
H	-4.896127	-5.303170	-0.593717
H	-5.600233	-1.277539	-2.010994
H	-4.784696	-2.447944	-3.052152
H	-6.500655	-2.639019	-2.683413
H	-1.082408	-0.687115	-1.135304
H	2.369201	2.250556	4.185636
H	2.188095	4.674663	3.684322
H	-1.263587	-2.437863	1.375364
H	1.428300	-0.718938	-1.441691

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C10	1.482761
N1	C2	1.501699
N1	H48	1.025108
N1	C7	1.499462
C2	C3	1.501018
C2	H24	1.087227
C2	H23	1.088814
C3	C4	1.425448
C3	C8	1.373372
C4	C5	1.423103
C4	C9	1.416842
C5	C11	1.412898
C5	C13	1.414630
C6	C15	1.532811
C6	C20	1.465009
C6	C14	1.532604
C6	C16	1.532568
C7	H26	1.089722
C7	H25	1.089803
C7	C17	1.487028
C8	H27	1.084279
C8	C12	1.405802
C9	H28	1.081369
C9	C18	1.368160
C10	H31	1.085835
C10	H30	1.086853
C10	H29	1.085541
C11	C12	1.365991
C11	H32	1.083139
C12	H33	1.081527
C13	H34	1.083144
C13	C19	1.366204
C14	H35	1.090485
C14	H36	1.091312
C14	H37	1.090401
C15	H39	1.090428
C15	H38	1.091327
C15	H40	1.090423
C16	H41	1.090428
C16	H43	1.091216
C16	H42	1.090438
C17	H44	1.085204
C17	C21	1.335178
C18	H45	1.081943
C18	C19	1.408623
C19	H46	1.081864
C20	C22	1.207040
C21	H47	1.086235
C21	C22	1.419953

Solvation input


CPCM Dielectric	-0.11212208Eh
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	-870.49842969	Eh
Nuclear Repulsion	1619.13761137	Eh
Electronic Energy	-2489.63604106	Eh
One Electron Energy	-4369.68902072	Eh
Two Electron Energy	1880.05297965	Eh
Potential Energy	-1736.72116179	Eh
Kinetic Energy	866.22273210	Eh
Virial Ratio	2.00493603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89064	22.67449	2.78385
y	-20.92133	19.14434	-1.77699
z	-6.59988	5.69005	-0.90982
μ [Debye]			8.70740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49842969	Eh
Dispersion correction	-0.02037844	Eh
Final Single Point Energy	-870.51880813	Eh
CPCM Dielectric	-0.11212208	Eh
Nuclear Repulsion	1619.13761137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License