terbinafine_CONF169_water

Title:	terbinafine_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433413
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_CONF169_water
N	-1.037124	-0.324609	-1.262951
C	-2.235045	0.400872	-0.879208
C	-1.968857	1.716781	-0.189008
C	-3.000700	2.341701	0.574867
C	-2.738729	3.585837	1.213312
C	5.337895	-3.730819	-0.632688
C	-0.398485	-0.899915	-0.085573
C	-0.757994	2.351020	-0.308836
C	-4.292250	1.778123	0.726095
C	-1.370459	-1.368355	-2.213398
C	-1.471178	4.194284	1.065743
C	-0.505250	3.588215	0.315749
C	-3.750989	4.199421	1.987670
C	5.518197	-4.042040	-2.123344
C	5.641301	-4.981906	0.198151
C	6.281478	-2.593562	-0.224792
C	0.997356	-1.348755	-0.354169
C	-5.253518	2.397498	1.478941
C	-4.981371	3.618805	2.124162
C	3.951955	-3.315518	-0.402265
C	1.460693	-2.560503	-0.035625
C	2.808552	-2.964691	-0.236529
H	-2.881405	-0.230061	-0.251255
H	-2.813599	0.602767	-1.786109
H	-0.354502	-0.132577	0.692765
H	-0.991428	-1.729616	0.332072
H	0.031361	1.890211	-0.886301
H	-4.537396	0.844036	0.239733
H	-1.805196	-0.932769	-3.112921
H	-2.085099	-2.102686	-1.814963
H	-0.473624	-1.910857	-2.511814
H	-1.282562	5.142617	1.554050
H	0.465446	4.051913	0.197218
H	-3.531756	5.142336	2.474342
H	4.854347	-4.846048	-2.443063
H	6.545681	-4.354641	-2.317393
H	5.309817	-3.165549	-2.737987
H	6.670878	-5.300317	0.026124
H	5.522235	-4.788980	1.264824
H	4.983825	-5.808238	-0.073775
H	6.082609	-1.688271	-0.799434
H	6.179244	-2.352659	0.833864
H	7.316990	-2.887053	-0.405325
H	1.666611	-0.617505	-0.797179
H	-6.230616	1.943690	1.580148
H	-5.747124	4.094020	2.722977
H	0.790137	-3.296667	0.399885

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	1.452101
N1	C10	1.450471
N1	C7	1.457757
C2	H23	1.100083
C2	C3	1.509586
C2	H24	1.094512
C3	C4	1.427841
C3	C8	1.372154
C4	C5	1.422714
C4	C9	1.417248
C5	C11	1.413743
C5	C13	1.414491
C6	C20	1.465060
C6	C14	1.533435
C6	C15	1.532177
C6	C16	1.532998
C7	H25	1.093870
C7	C17	1.490628
C7	H26	1.102004
C8	C12	1.408772
C8	H27	1.081153
C9	H28	1.081278
C9	C18	1.369101
C10	H31	1.089804
C10	H29	1.089896
C10	H30	1.099410
C11	C12	1.364854
C11	H32	1.083215
C12	H33	1.082274
C13	H34	1.083513
C13	C19	1.367328
C14	H36	1.091374
C14	H37	1.090617
C14	H35	1.090571
C15	H39	1.090499
C15	H38	1.091333
C15	H40	1.090432
C16	H42	1.090522
C16	H41	1.090557
C16	H43	1.091336
C17	H44	1.085765
C17	C21	1.335846
C18	H45	1.082084
C18	C19	1.407823
C19	H46	1.082029
C20	C22	1.207443
C21	C22	1.421427
C21	H47	1.086854

Solvation input


CPCM Dielectric	-0.02118816Eh
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	-870.03075812	Eh
Nuclear Repulsion	1576.24303412	Eh
Electronic Energy	-2446.27379223	Eh
One Electron Energy	-4304.91784458	Eh
Two Electron Energy	1858.64405235	Eh
Potential Energy	-1735.90369401	Eh
Kinetic Energy	865.87293590	Eh
Virial Ratio	2.00480188
Dispersion correction	-0.018705755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.16573	-22.38678	-0.22105
y	-21.14962	20.79105	-0.35857
z	-7.04613	7.05624	0.01011
μ [Debye]			1.07100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03075812	Eh
Final Single Point Energy	-870.04946387
CPCM Dielectric	-0.02118816	Eh
Nuclear Repulsion	1576.24303412	Eh
Dispersion correction	-0.018705755	Eh

Report data

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