terbinafine_CONF2_water

Title:	terbinafine_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466955
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_CONF2_water
N	3.258633	-1.121991	-0.731252
C	3.456376	-0.067845	0.328608
C	2.174710	0.495428	0.854755
C	1.357523	1.352533	0.062091
C	0.081858	1.729350	0.561920
C	-3.979320	-0.804185	-0.162852
C	2.279795	-2.195908	-0.355775
C	1.760580	0.126213	2.107783
C	1.747941	1.839850	-1.208831
C	4.571473	-1.707627	-1.099796
C	-0.318497	1.297931	1.847512
C	0.513271	0.533460	2.615308
C	-0.768320	2.531626	-0.233477
C	-4.209233	-0.416535	-1.627031
C	-4.190005	0.420319	0.736405
C	-4.949893	-1.919078	0.240726
C	0.866205	-1.772208	-0.560460
C	0.908025	2.625974	-1.950928
C	-0.369202	2.966589	-1.466782
C	-2.601398	-1.274531	-0.001104
C	-0.100064	-2.004329	0.329271
C	-1.453462	-1.625911	0.125642
H	4.101475	0.688214	-0.118016
H	4.014414	-0.551658	1.128809
H	2.503855	-3.040870	-1.009309
H	2.488545	-2.496913	0.670407
H	2.388879	-0.521181	2.707007
H	2.730698	1.618313	-1.605713
H	4.957992	-2.268126	-0.252871
H	5.256642	-0.906223	-1.360476
H	4.436818	-2.366182	-1.952459
H	-1.295264	1.588132	2.215517
H	0.210249	0.217675	3.604400
H	-1.743597	2.799749	0.154665
H	-3.534690	0.382952	-1.935958
H	-5.233545	-0.064629	-1.761573
H	-4.054780	-1.267180	-2.291654
H	-3.518737	1.234526	0.460087
H	-5.215391	0.780788	0.636825
H	-4.018218	0.176965	1.785458
H	-4.819119	-2.804324	-0.382551
H	-4.807652	-2.212349	1.281345
H	-5.978867	-1.574124	0.125029
H	0.631924	-1.304343	-1.511970
H	1.230721	2.993669	-2.915959
H	-1.026591	3.579936	-2.068414
H	0.141732	-2.474478	1.277806
H	2.897810	-0.666347	-1.573747

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	C7	1.500801
N1	H48	1.023525
N1	C10	1.484029
N1	C2	1.507856
C2	H24	1.088946
C2	C3	1.495585
C2	H23	1.089610
C3	C4	1.425040
C3	C8	1.370366
C4	C9	1.416032
C4	C5	1.420965
C5	C11	1.413914
C5	C13	1.413897
C6	C20	1.464943
C6	C14	1.531977
C6	C16	1.532277
C6	C15	1.533774
C7	H25	1.091453
C7	H26	1.089601
C7	C17	1.489850
C8	C12	1.406845
C8	H27	1.083027
C9	H28	1.082777
C9	C18	1.368999
C10	H31	1.085754
C10	H30	1.086121
C10	H29	1.086664
C11	H32	1.083383
C11	C12	1.365930
C12	H33	1.081594
C13	C19	1.367307
C13	H34	1.083379
C14	H37	1.090494
C14	H36	1.091400
C14	H35	1.090699
C15	H40	1.090525
C15	H38	1.090819
C15	H39	1.091453
C16	H43	1.091406
C16	H42	1.090472
C16	H41	1.090521
C17	H44	1.085890
C17	C21	1.333858
C18	H45	1.081951
C18	C19	1.407737
C19	H46	1.081811
C20	C22	1.207182
C21	C22	1.419983
C21	H47	1.085921

Solvation input


CPCM Dielectric	-0.11627754Eh
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	-870.49634041	Eh
Nuclear Repulsion	1789.42513038	Eh
Electronic Energy	-2659.92147079	Eh
One Electron Energy	-4710.73595067	Eh
Two Electron Energy	2050.81447988	Eh
Potential Energy	-1736.72573417	Eh
Kinetic Energy	866.22939377	Eh
Virial Ratio	2.00492589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75786	12.41070	5.65284
y	-8.05436	6.15786	-1.89650
z	-4.30331	3.09708	-1.20623
μ [Debye]			15.46246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49634041	Eh
Dispersion correction	-0.02646893	Eh
Final Single Point Energy	-870.52280934	Eh
CPCM Dielectric	-0.11627754	Eh
Nuclear Repulsion	1789.42513038	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License