terbinafine_CONF40_gas

Title:	terbinafine_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433536
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_CONF40_gas
N	-1.947695	-1.138377	0.658734
C	-1.827291	-0.338032	-0.546479
C	-2.378130	1.056641	-0.412833
C	-1.838301	1.985758	0.523935
C	-2.362775	3.304897	0.568979
C	4.922833	-2.413337	-1.155272
C	-1.291628	-2.423215	0.512690
C	-3.395024	1.458660	-1.238682
C	-0.784893	1.653342	1.408261
C	-3.317803	-1.284453	1.092576
C	-3.412409	3.669415	-0.304758
C	-3.918672	2.764626	-1.190370
C	-1.820662	4.235937	1.483320
C	5.257216	-2.635783	-2.635261
C	5.675003	-3.434874	-0.293408
C	5.326433	-0.992742	-0.741264
C	0.187872	-2.285176	0.361533
C	-0.278769	2.578213	2.279421
C	-0.800730	3.884147	2.320907
C	3.481356	-2.576404	-0.957748
C	0.885339	-2.809132	-0.648662
C	2.291888	-2.687874	-0.797558
H	-2.325600	-0.827221	-1.402385
H	-0.767016	-0.280195	-0.811336
H	-1.496250	-3.000689	1.420524
H	-1.700532	-3.012512	-0.327854
H	-3.807030	0.753688	-1.950891
H	-0.397355	0.645528	1.410203
H	-3.349340	-1.846331	2.026640
H	-3.955125	-1.807935	0.361723
H	-3.762100	-0.308437	1.282113
H	-3.805835	4.677778	-0.261613
H	-4.721325	3.043501	-1.860060
H	-2.228292	5.239347	1.508220
H	4.979586	-3.640011	-2.955665
H	6.328747	-2.510675	-2.801943
H	4.730193	-1.922587	-3.269060
H	6.751919	-3.320415	-0.431141
H	5.452429	-3.297715	0.764698
H	5.405306	-4.455518	-0.564465
H	6.398878	-0.849149	-0.885511
H	4.800760	-0.245233	-1.335230
H	5.097801	-0.809237	0.308504
H	0.703354	-1.726695	1.136346
H	0.526342	2.302604	2.947896
H	-0.392973	4.605712	3.016611
H	0.361907	-3.363778	-1.422921

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	C7	1.450021
N1	C10	1.444560
N1	C2	1.451753
C2	H24	1.094384
C2	C3	1.505456
C2	H23	1.104623
C3	C4	1.425555
C3	C8	1.370299
C4	C5	1.420292
C4	C9	1.414992
C5	C13	1.413061
C5	C11	1.413514
C6	C16	1.533749
C6	C20	1.464057
C6	C14	1.533513
C6	C15	1.533658
C7	H25	1.095221
C7	H26	1.104983
C7	C17	1.493594
C8	C12	1.407867
C8	H27	1.083502
C9	C18	1.367650
C9	H28	1.079759
C10	H31	1.089005
C10	H29	1.090494
C10	H30	1.101980
C11	H32	1.083255
C11	C12	1.363545
C12	H33	1.081900
C13	C19	1.365859
C13	H34	1.083335
C14	H35	1.090051
C14	H36	1.091611
C14	H37	1.090001
C15	H39	1.089927
C15	H38	1.091705
C15	H40	1.089919
C16	H43	1.089936
C16	H41	1.091588
C16	H42	1.089907
C17	H44	1.085338
C17	C21	1.334722
C18	H45	1.082138
C18	C19	1.406993
C19	H46	1.082093
C20	C22	1.205372
C21	C22	1.419596
C21	H47	1.086780

Total SCF energy

	Value	Units
Total Energy	-870.02508737	Eh
Nuclear Repulsion	1623.55581053	Eh
Electronic Energy	-2493.58089790	Eh
One Electron Energy	-4398.88885395	Eh
Two Electron Energy	1905.30795604	Eh
Potential Energy	-1735.91810666	Eh
Kinetic Energy	865.89301929	Eh
Virial Ratio	2.00477203
Dispersion correction	-0.019857926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74106	-17.68725	0.05381
y	-15.01848	14.83581	-0.18267
z	-3.89166	3.80339	-0.08827
μ [Debye]			0.53350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02508737	Eh
Final Single Point Energy	-870.0449453
Nuclear Repulsion	1623.55581053	Eh
Dispersion correction	-0.019857926	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License