terbinafine_CONF109_gas

Title:	terbinafine_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433570
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_CONF109_gas
N	-2.169942	-1.343750	0.323178
C	-2.303389	-0.303741	-0.681333
C	-2.528982	1.062298	-0.091726
C	-1.518856	1.701332	0.683907
C	-1.771259	2.990787	1.221879
C	4.517282	-1.871017	-1.535985
C	-1.757249	-2.605798	-0.265719
C	-3.715291	1.712307	-0.309455
C	-0.257764	1.108090	0.926552
C	-3.368385	-1.496514	1.114513
C	-3.014875	3.616021	0.975390
C	-3.965663	2.991934	0.222324
C	-0.768989	3.631479	1.985433
C	4.865625	-2.990416	-2.524826
C	5.490252	-1.904821	-0.351805
C	4.604760	-0.510413	-2.239579
C	-0.381416	-2.532773	-0.868987
C	0.695769	1.757634	1.660340
C	0.438575	3.030800	2.202138
C	3.152697	-2.066634	-1.043476
C	0.711676	-2.349142	-0.124425
C	2.025838	-2.214802	-0.641390
H	-3.125743	-0.526905	-1.384244
H	-1.386743	-0.290519	-1.279568
H	-1.760856	-3.356077	0.530059
H	-2.473870	-2.962834	-1.024878
H	-4.482939	1.228031	-0.901433
H	-0.048006	0.124897	0.533177
H	-3.206976	-2.251421	1.885062
H	-4.248212	-1.800373	0.523696
H	-3.611589	-0.561401	1.617056
H	-3.199062	4.600332	1.388618
H	-4.915154	3.473807	0.030257
H	-0.973585	4.613225	2.395453
H	5.878259	-2.851050	-2.907900
H	4.180402	-2.995588	-3.372428
H	4.816592	-3.968447	-2.046127
H	5.440963	-2.860210	0.170628
H	6.514565	-1.761596	-0.701113
H	5.263882	-1.116811	0.366453
H	3.918660	-0.458347	-3.084803
H	4.357683	0.302224	-1.556585
H	5.617077	-0.344575	-2.613149
H	-0.281850	-2.612824	-1.945363
H	1.655222	1.286273	1.828838
H	1.199316	3.531661	2.786331
H	0.606338	-2.273409	0.955030

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	1.444235
N1	C2	1.452057
N1	C7	1.452543
C2	H24	1.094669
C2	H23	1.104605
C2	C3	1.504856
C3	C4	1.424895
C3	C8	1.370127
C4	C5	1.419794
C4	C9	1.414626
C5	C13	1.413523
C5	C11	1.413597
C6	C20	1.463873
C6	C14	1.533690
C6	C15	1.533002
C6	C16	1.534256
C7	C17	1.504055
C7	H26	1.103333
C7	H25	1.093707
C8	C12	1.408162
C8	H27	1.083626
C9	H28	1.079542
C9	C18	1.367325
C10	H29	1.090726
C10	H31	1.089098
C10	H30	1.102493
C11	H32	1.083305
C11	C12	1.364035
C12	H33	1.081954
C13	H34	1.083421
C13	C19	1.366011
C14	H37	1.090001
C14	H35	1.091603
C14	H36	1.089948
C15	H39	1.091671
C15	H38	1.090015
C15	H40	1.089999
C16	H43	1.091715
C16	H42	1.089911
C16	H41	1.089884
C17	H44	1.083931
C17	C21	1.335269
C18	H45	1.082184
C18	C19	1.407354
C19	H46	1.082067
C20	C22	1.205586
C21	C22	1.418563
C21	H47	1.087223

Total SCF energy

	Value	Units
Total Energy	-870.02146911	Eh
Nuclear Repulsion	1660.46315297	Eh
Electronic Energy	-2530.48462207	Eh
One Electron Energy	-4472.79583401	Eh
Two Electron Energy	1942.31121193	Eh
Potential Energy	-1735.91303895	Eh
Kinetic Energy	865.89156984	Eh
Virial Ratio	2.00476953
Dispersion correction	-0.020922465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80740	-14.78534	0.02206
y	-13.01198	12.83422	-0.17776
z	-7.35680	7.17054	-0.18626
μ [Debye]			0.65684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02146911	Eh
Final Single Point Energy	-870.04239157
Nuclear Repulsion	1660.46315297	Eh
Dispersion correction	-0.020922465	Eh

Report data

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