terbinafine_CONF170_water

Title:	terbinafine_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433411
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_CONF170_water
N	-1.355365	-0.910015	-0.156101
C	-2.401167	0.085458	-0.307958
C	-2.216616	1.312178	0.552875
C	-2.949412	2.502727	0.262596
C	-2.756531	3.654711	1.074459
C	5.273041	-3.909546	-0.312276
C	-0.132163	-0.460407	-0.809115
C	-1.371137	1.303892	1.633481
C	-3.877379	2.590835	-0.805369
C	-1.785445	-2.179801	-0.710344
C	-1.861657	3.599018	2.167826
C	-1.190623	2.442756	2.442768
C	-3.466191	4.842338	0.779661
C	6.215219	-3.948300	-1.519636
C	4.885601	-5.337238	0.089569
C	5.965710	-3.213100	0.864147
C	1.054182	-1.278640	-0.426271
C	-4.554065	3.753156	-1.063065
C	-4.343542	4.895870	-0.267612
C	4.062530	-3.163227	-0.666091
C	1.897335	-1.817524	-1.311653
C	3.062819	-2.548717	-0.951078
H	-3.355640	-0.380937	-0.043763
H	-2.502158	0.383134	-1.362950
H	-0.240691	-0.440908	-1.905765
H	0.062942	0.571381	-0.503135
H	-0.816956	0.405988	1.869814
H	-4.065265	1.730254	-1.432819
H	-1.004676	-2.930957	-0.588149
H	-2.028467	-2.125079	-1.781642
H	-2.669519	-2.540178	-0.183909
H	-1.721732	4.482173	2.779245
H	-0.509315	2.391304	3.282253
H	-3.300881	5.713069	1.402989
H	5.749064	-4.444002	-2.372001
H	7.122883	-4.498579	-1.265097
H	6.506612	-2.943736	-1.828565
H	4.210091	-5.338586	0.945919
H	4.394237	-5.861291	-0.731109
H	5.778706	-5.901850	0.363231
H	6.255737	-2.193635	0.606817
H	5.315014	-3.170443	1.738492
H	6.868138	-3.760827	1.141697
H	1.242949	-1.398199	0.636579
H	-5.255865	3.795171	-1.885940
H	-4.879881	5.810321	-0.485084
H	1.703902	-1.704477	-2.375149

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	1.451802
N1	C10	1.450693
N1	C7	1.457669
C2	C3	1.509945
C2	H23	1.094688
C2	H24	1.100826
C3	C8	1.372083
C3	C4	1.427816
C4	C5	1.422460
C4	C9	1.417545
C5	C11	1.413985
C5	C13	1.414560
C6	C20	1.465440
C6	C15	1.532936
C6	C14	1.531966
C6	C16	1.532579
C7	C17	1.491137
C7	H26	1.093744
C7	H25	1.102180
C8	H27	1.081296
C8	C12	1.408738
C9	C18	1.369416
C9	H28	1.081478
C10	H30	1.099879
C10	H29	1.090306
C10	H31	1.090226
C11	C12	1.364852
C11	H32	1.083224
C12	H33	1.082388
C13	H34	1.083530
C13	C19	1.367257
C14	H35	1.090664
C14	H36	1.091536
C14	H37	1.090640
C15	H40	1.091473
C15	H38	1.090711
C15	H39	1.090680
C16	H43	1.091520
C16	H42	1.090736
C16	H41	1.090708
C17	H44	1.086084
C17	C21	1.336115
C18	C19	1.408141
C18	H45	1.082318
C19	H46	1.082208
C20	C22	1.207585
C21	C22	1.422326
C21	H47	1.086839

Solvation input


CPCM Dielectric	-0.02107139Eh
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	-870.03077653	Eh
Nuclear Repulsion	1574.96420861	Eh
Electronic Energy	-2444.99498515	Eh
One Electron Energy	-4302.35427855	Eh
Two Electron Energy	1857.35929340	Eh
Potential Energy	-1735.88940746	Eh
Kinetic Energy	865.85863093	Eh
Virial Ratio	2.00481851
Dispersion correction	-0.018682919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.58517	-21.65330	-0.06812
y	-22.87132	22.72973	-0.14159
z	-3.92732	3.52208	-0.40524
μ [Debye]			1.10476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03077653	Eh
Final Single Point Energy	-870.04945945
CPCM Dielectric	-0.02107139	Eh
Nuclear Repulsion	1574.96420861	Eh
Dispersion correction	-0.018682919	Eh

Report data

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