terbinafine_CONF123_gas

Title:	terbinafine_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433566
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_CONF123_gas
N	-2.160229	-1.370740	0.263297
C	-2.398789	-0.260910	-0.647343
C	-2.603144	1.056529	0.050568
C	-1.523316	1.732448	0.687128
C	-1.768856	2.965380	1.346719
C	4.508447	-1.841536	-1.529035
C	-1.809337	-2.568264	-0.477162
C	-3.851359	1.621730	0.077928
C	-0.200833	1.233470	0.671487
C	-3.273603	-1.594408	1.157262
C	-3.076761	3.500481	1.355858
C	-4.096604	2.844515	0.731023
C	-0.696672	3.641136	1.972351
C	4.689369	-2.587896	-2.855861
C	5.443952	-2.435632	-0.469018
C	4.823316	-0.352262	-1.722130
C	-0.402895	-2.531335	-1.009734
C	0.818281	1.913527	1.277806
C	0.569131	3.128553	1.942986
C	3.120773	-1.976946	-1.083131
C	0.634240	-2.143916	-0.263220
C	1.974903	-2.074395	-0.722003
H	-3.279210	-0.458166	-1.284258
H	-1.544097	-0.193346	-1.326802
H	-1.905617	-3.424969	0.197117
H	-2.513326	-2.763340	-1.303492
H	-4.673491	1.110596	-0.409250
H	0.010421	0.302073	0.168830
H	-3.035583	-2.408279	1.842532
H	-4.211272	-1.851898	0.638406
H	-3.460470	-0.705349	1.757329
H	-3.255514	4.441931	1.861084
H	-5.096603	3.257523	0.734609
H	-0.894993	4.579664	2.475888
H	4.464350	-3.648536	-2.744246
H	5.719821	-2.494598	-3.203704
H	4.033498	-2.184513	-3.627351
H	5.331648	-1.924026	0.486835
H	5.237440	-3.493972	-0.310008
H	6.483712	-2.336657	-0.786642
H	4.692395	0.200559	-0.791775
H	5.856635	-0.224027	-2.050479
H	4.170847	0.094599	-2.472144
H	-0.234810	-2.851627	-2.031533
H	1.822813	1.512196	1.245591
H	1.381931	3.656107	2.424525
H	0.452908	-1.834536	0.762392

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	C10	1.445269
N1	C2	1.455300
N1	C7	1.451023
C2	H24	1.093951
C2	H23	1.104406
C2	C3	1.504821
C3	C8	1.370489
C3	C4	1.424115
C4	C5	1.419673
C4	C9	1.413572
C5	C13	1.413379
C5	C11	1.413164
C6	C16	1.534394
C6	C14	1.533054
C6	C20	1.463832
C6	C15	1.533544
C7	H25	1.094470
C7	C17	1.504352
C7	H26	1.102940
C8	C12	1.407793
C8	H27	1.083744
C9	C18	1.367002
C9	H28	1.079256
C10	H29	1.090245
C10	H31	1.088773
C10	H30	1.102151
C11	H32	1.083298
C11	C12	1.364108
C12	H33	1.081936
C13	H34	1.083382
C13	C19	1.365965
C14	H35	1.089976
C14	H36	1.091573
C14	H37	1.089991
C15	H40	1.091688
C15	H39	1.089961
C15	H38	1.089958
C16	H41	1.090097
C16	H42	1.091790
C16	H43	1.089918
C17	H44	1.083934
C17	C21	1.335300
C18	H45	1.082215
C18	C19	1.407419
C19	H46	1.082052
C20	C22	1.205375
C21	C22	1.418694
C21	H47	1.086498

Total SCF energy

	Value	Units
Total Energy	-870.02152385	Eh
Nuclear Repulsion	1662.79299528	Eh
Electronic Energy	-2532.81451913	Eh
One Electron Energy	-4477.45033902	Eh
Two Electron Energy	1944.63581989	Eh
Potential Energy	-1735.91825057	Eh
Kinetic Energy	865.89672673	Eh
Virial Ratio	2.00476361
Dispersion correction	-0.021124608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90259	-14.97610	-0.07352
y	-13.31605	13.14353	-0.17252
z	-7.41064	7.25228	-0.15836
μ [Debye]			0.62389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02152385	Eh
Final Single Point Energy	-870.04264846
Nuclear Repulsion	1662.79299528	Eh
Dispersion correction	-0.021124608	Eh

Report data

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