terbinafine_CONF20_water

Title:	terbinafine_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466956
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_CONF20_water
N	2.257171	-1.242806	-0.289059
C	1.744803	-0.658192	0.997907
C	2.233675	0.735614	1.244870
C	1.661548	1.853522	0.568025
C	2.175935	3.150383	0.841373
C	-4.866205	-2.024508	-0.944150
C	1.534599	-2.514508	-0.632987
C	3.239028	0.934058	2.156872
C	0.598757	1.740373	-0.362054
C	3.723134	-1.458518	-0.258600
C	3.216784	3.305457	1.786394
C	3.733091	2.221883	2.436905
C	1.633737	4.271081	0.171070
C	-5.053760	-1.351131	-2.307065
C	-5.369597	-1.096415	0.167771
C	-5.639208	-3.346912	-0.905323
C	0.108482	-2.252497	-0.966224
C	0.094305	2.844280	-0.994996
C	0.618735	4.124204	-0.732979
C	-3.442870	-2.294299	-0.725495
C	-0.901053	-2.746260	-0.244994
C	-2.270431	-2.507133	-0.532134
H	2.075261	-1.333054	1.786417
H	0.657729	-0.703307	0.960941
H	2.059500	-2.939769	-1.488307
H	1.647492	-3.187804	0.216033
H	3.661869	0.081406	2.674048
H	0.157209	0.776229	-0.581227
H	4.040118	-1.838081	-1.225534
H	3.956776	-2.179343	0.520397
H	4.224518	-0.516860	-0.058722
H	3.593719	4.300471	1.989034
H	4.523583	2.343251	3.165087
H	2.038107	5.251976	0.388954
H	-4.706310	-1.992548	-3.117647
H	-4.509666	-0.407790	-2.362329
H	-6.111643	-1.140843	-2.472817
H	-6.430949	-0.888607	0.021833
H	-5.246923	-1.551362	1.151183
H	-4.835669	-0.145673	0.163705
H	-5.518607	-3.849108	0.055133
H	-6.703288	-3.157421	-1.056281
H	-5.303358	-4.026655	-1.689030
H	-0.087334	-1.641219	-1.841119
H	-0.717163	2.731682	-1.701711
H	0.211835	4.987323	-1.242774
H	-0.686510	-3.355388	0.628630
H	2.067406	-0.577995	-1.045292

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	1.482062
N1	H48	1.024633
N1	C7	1.502539
N1	C2	1.503521
C2	H23	1.089215
C2	H24	1.088638
C2	C3	1.497559
C3	C4	1.426593
C3	C8	1.371810
C4	C5	1.421676
C4	C9	1.416818
C5	C11	1.414383
C5	C13	1.413948
C6	C16	1.532251
C6	C20	1.465087
C6	C15	1.533339
C6	C14	1.531715
C7	H25	1.089927
C7	H26	1.089453
C7	C17	1.487786
C8	H27	1.083181
C8	C12	1.407484
C9	C18	1.368831
C9	H28	1.082855
C10	H31	1.085383
C10	H30	1.086744
C10	H29	1.086052
C11	H32	1.083142
C11	C12	1.365236
C12	H33	1.081599
C13	C19	1.367153
C13	H34	1.083118
C14	H36	1.090406
C14	H37	1.091243
C14	H35	1.090496
C15	H39	1.090470
C15	H40	1.090416
C15	H38	1.091307
C16	H41	1.090514
C16	H42	1.091312
C16	H43	1.090432
C17	H44	1.085102
C17	C21	1.335341
C18	C19	1.407794
C18	H45	1.081945
C19	H46	1.081866
C20	C22	1.207187
C21	C22	1.419446
C21	H47	1.086409

Solvation input


CPCM Dielectric	-0.11075823Eh
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	-870.49995887	Eh
Nuclear Repulsion	1655.53106550	Eh
Electronic Energy	-2526.03102436	Eh
One Electron Energy	-4442.31634220	Eh
Two Electron Energy	1916.28531783	Eh
Potential Energy	-1736.71468256	Eh
Kinetic Energy	866.21472370	Eh
Virial Ratio	2.00494708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.01223	18.82244	3.81021
y	-14.26850	12.15171	-2.11680
z	-5.69189	5.28095	-0.41094
μ [Debye]			11.12814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49995887	Eh
Dispersion correction	-0.02103198	Eh
Final Single Point Energy	-870.52099084	Eh
CPCM Dielectric	-0.11075823	Eh
Nuclear Repulsion	1655.5310655	Eh

Report data

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