terbinafine_CONF14_water

Title:	terbinafine_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465923
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_CONF14_water
N	2.348178	-1.237689	-0.358095
C	1.870997	-0.762532	0.987067
C	2.271207	0.651195	1.277680
C	1.553533	1.752958	0.723947
C	1.996248	3.071010	1.021491
C	-4.746072	-1.879601	-1.105065
C	1.635298	-2.494164	-0.774845
C	3.341829	0.883064	2.103768
C	0.412111	1.603019	-0.101887
C	3.817873	-1.424794	-0.393284
C	3.109278	3.260490	1.873146
C	3.763405	2.189889	2.411925
C	1.310277	4.178054	0.470373
C	-4.912355	-0.355190	-1.097440
C	-5.603701	-2.501867	0.001502
C	-5.167174	-2.441358	-2.467429
C	0.211768	-2.215084	-1.104547
C	-0.236554	2.694828	-0.612965
C	0.218259	3.997360	-0.331882
C	-3.337158	-2.200820	-0.866704
C	-0.804883	-2.708850	-0.393285
C	-2.169427	-2.440633	-0.676823
H	2.296718	-1.448975	1.717589
H	0.790215	-0.889432	1.007839
H	2.167434	-2.872190	-1.647599
H	1.743929	-3.210612	0.038780
H	3.874762	0.041936	2.530211
H	0.025437	0.618690	-0.333945
H	4.112586	-1.695926	-1.402690
H	4.088314	-2.216086	0.300639
H	4.308351	-0.498400	-0.111477
H	3.428156	4.271016	2.097660
H	4.606466	2.336137	3.073506
H	1.665062	5.175421	0.699893
H	-4.301281	0.114808	-1.868729
H	-4.628986	0.069177	-0.133683
H	-5.955233	-0.095543	-1.287188
H	-5.503142	-3.587567	0.019253
H	-5.325564	-2.117651	0.983420
H	-6.655018	-2.263409	-0.168180
H	-4.573835	-2.011952	-3.275327
H	-5.055656	-3.525523	-2.502146
H	-6.215610	-2.203729	-2.654704
H	0.023902	-1.582691	-1.965989
H	-1.109388	2.555719	-1.237055
H	-0.300793	4.850489	-0.748256
H	-0.600511	-3.343048	0.464725
H	2.120329	-0.519497	-1.052919

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	C2	1.504306
N1	C10	1.481975
N1	H48	1.024937
N1	C7	1.503532
C2	H23	1.089084
C2	H24	1.088405
C2	C3	1.497748
C3	C4	1.426730
C3	C8	1.372012
C4	C9	1.416802
C4	C5	1.421897
C5	C11	1.414233
C5	C13	1.414155
C6	C14	1.533472
C6	C20	1.464594
C6	C16	1.532623
C6	C15	1.532068
C7	H25	1.089849
C7	H26	1.089534
C7	C17	1.487625
C8	C12	1.407295
C8	H27	1.083221
C9	C18	1.368946
C9	H28	1.082715
C10	H31	1.085444
C10	H29	1.085941
C10	H30	1.086651
C11	C12	1.365413
C11	H32	1.083168
C12	H33	1.081587
C13	H34	1.083186
C13	C19	1.367028
C14	H36	1.090510
C14	H35	1.090503
C14	H37	1.091337
C15	H38	1.090491
C15	H40	1.091294
C15	H39	1.090479
C16	H41	1.090477
C16	H43	1.091218
C16	H42	1.090438
C17	C21	1.335394
C17	H44	1.085033
C18	C19	1.407996
C18	H45	1.081979
C19	H46	1.081948
C20	C22	1.207129
C21	H47	1.086350
C21	C22	1.419265

Solvation input


CPCM Dielectric	-0.11035730Eh
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	-870.49967049	Eh
Nuclear Repulsion	1664.82383544	Eh
Electronic Energy	-2535.32350593	Eh
One Electron Energy	-4460.89031118	Eh
Two Electron Energy	1925.56680524	Eh
Potential Energy	-1736.71179617	Eh
Kinetic Energy	866.21212568	Eh
Virial Ratio	2.00494976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.05130	18.01800	3.96670
y	-13.42217	11.32501	-2.09716
z	-6.89854	6.34360	-0.55494
μ [Debye]			11.49183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49967049	Eh
Dispersion correction	-0.02133092	Eh
Final Single Point Energy	-870.52100141	Eh
CPCM Dielectric	-0.1103573	Eh
Nuclear Repulsion	1664.82383544	Eh

Report data

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