terbinafine_CONF114_water

Title:	terbinafine_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433426
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_CONF114_water
N	-2.269748	-1.224619	-0.160711
C	-1.915428	-0.670339	1.140686
C	-2.260552	0.786486	1.277522
C	-1.525024	1.786876	0.576042
C	-1.890960	3.151989	0.729263
C	4.655264	-2.086316	-0.881741
C	-1.728541	-2.573681	-0.305092
C	-3.296150	1.168743	2.091554
C	-0.426093	1.478932	-0.263376
C	-3.707856	-1.257674	-0.335331
C	-2.974033	3.494069	1.572651
C	-3.660939	2.521481	2.241171
C	-1.162589	4.149550	0.039071
C	5.025038	-1.308709	0.386609
C	5.233943	-1.378738	-2.110975
C	5.210326	-3.512569	-0.794752
C	-0.232084	-2.608854	-0.199114
C	0.261788	2.466151	-0.915684
C	-0.110301	3.817065	-0.768237
C	3.195684	-2.142339	-1.000195
C	0.574589	-2.209213	-1.186743
C	1.991882	-2.184450	-1.085753
H	-0.840311	-0.797050	1.290127
H	-2.403406	-1.227693	1.956492
H	-2.156533	-3.260555	0.441286
H	-2.035054	-2.949447	-1.284097
H	-3.853917	0.410107	2.627920
H	-0.122151	0.449551	-0.395049
H	-3.951774	-1.687676	-1.306986
H	-4.123114	-0.250786	-0.311669
H	-4.224162	-1.851169	0.433494
H	-3.245461	4.537118	1.681612
H	-4.486062	2.782441	2.890821
H	-1.455215	5.185505	0.161188
H	6.110640	-1.256939	0.487572
H	4.626138	-1.792581	1.278837
H	4.640447	-0.288810	0.352752
H	4.856922	-0.359019	-2.196685
H	6.321520	-1.330439	-2.033275
H	4.985415	-1.911374	-3.029548
H	6.297711	-3.482355	-0.707159
H	4.816333	-4.038974	0.075292
H	4.960282	-4.091403	-1.684460
H	0.203492	-2.957695	0.731179
H	1.097936	2.207401	-1.552057
H	0.437709	4.587064	-1.295342
H	0.148350	-1.868384	-2.126860

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	1.458219
N1	C10	1.449048
N1	C7	1.460726
C2	H23	1.092824
C2	H24	1.101955
C2	C3	1.503387
C3	C8	1.371580
C3	C4	1.426133
C4	C5	1.421590
C4	C9	1.416722
C5	C13	1.414927
C5	C11	1.414698
C6	C20	1.465450
C6	C16	1.532925
C6	C14	1.533009
C6	C15	1.531846
C7	C17	1.500617
C7	H26	1.092521
C7	H25	1.100933
C8	H27	1.083661
C8	C12	1.409027
C9	C18	1.368681
C9	H28	1.081362
C10	H30	1.089414
C10	H29	1.090189
C10	H31	1.099955
C11	H32	1.083281
C11	C12	1.365535
C12	H33	1.082115
C13	H34	1.083395
C13	C19	1.367334
C14	H36	1.090561
C14	H37	1.090528
C14	H35	1.091515
C15	H38	1.090559
C15	H39	1.091418
C15	H40	1.090524
C16	H42	1.090555
C16	H41	1.091326
C16	H43	1.090482
C17	H44	1.084833
C17	C21	1.336355
C18	C19	1.408957
C18	H45	1.082158
C19	H46	1.082152
C20	C22	1.207573
C21	C22	1.421102
C21	H47	1.087044

Solvation input


CPCM Dielectric	-0.02171287Eh
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	-870.02904593	Eh
Nuclear Repulsion	1652.31686597	Eh
Electronic Energy	-2522.34591190	Eh
One Electron Energy	-4457.49758900	Eh
Two Electron Energy	1935.15167710	Eh
Potential Energy	-1735.90216230	Eh
Kinetic Energy	865.87311637	Eh
Virial Ratio	2.00479970
Dispersion correction	-0.020540309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56213	-15.57965	-0.01752
y	-14.48260	14.10817	-0.37442
z	-3.03253	3.42089	0.38837
μ [Debye]			1.37193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02904593	Eh
Final Single Point Energy	-870.04958624
CPCM Dielectric	-0.02171287	Eh
Nuclear Repulsion	1652.31686597	Eh
Dispersion correction	-0.020540309	Eh

Report data

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