terbinafine_CONF23_octanol

Title:	terbinafine_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433472
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_CONF23_octanol
N	-3.360768	-1.442931	-0.418546
C	-3.348305	-0.021506	-0.098329
C	-2.089655	0.681174	-0.549822
C	-1.205489	1.352014	0.344272
C	-0.022430	1.950577	-0.175607
C	3.818535	-0.924734	-0.320093
C	-2.421218	-2.209212	0.386400
C	-1.789055	0.656594	-1.889657
C	-1.418948	1.425821	1.743669
C	-4.702369	-1.972621	-0.277246
C	0.246629	1.886635	-1.560752
C	-0.625370	1.255755	-2.402190
C	0.885937	2.585557	0.704653
C	3.951757	-1.307227	-1.798470
C	4.833758	-1.712318	0.514427
C	4.063633	0.579457	-0.151665
C	-0.997805	-1.985376	-0.004521
C	-0.519353	2.041408	2.570945
C	0.648706	2.630012	2.049361
C	2.460210	-1.241315	0.131081
C	-0.019500	-1.714467	0.863082
C	1.326577	-1.481741	0.470337
H	-3.544758	0.141365	0.969487
H	-4.191167	0.435883	-0.623216
H	-2.549699	-2.027470	1.466471
H	-2.648292	-3.268412	0.224671
H	-2.458823	0.147543	-2.572270
H	-2.304861	0.987961	2.181290
H	-5.388300	-1.432002	-0.931024
H	-5.099623	-1.908426	0.747273
H	-4.724122	-3.021837	-0.574964
H	1.151580	2.344032	-1.942910
H	-0.423341	1.207976	-3.464596
H	1.781184	3.035386	0.291908
H	3.783349	-2.374229	-1.950274
H	4.954877	-1.070370	-2.158748
H	3.235216	-0.761781	-2.414431
H	4.763745	-1.455923	1.572476
H	4.680265	-2.787859	0.416980
H	5.848493	-1.486450	0.180711
H	5.075698	0.832654	-0.474175
H	3.365243	1.163495	-0.752661
H	3.955536	0.886855	0.889338
H	-0.766058	-2.078667	-1.060650
H	-0.708216	2.077568	3.636330
H	1.352650	3.114115	2.713997
H	-0.247879	-1.609904	1.920113

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	1.457101
N1	C10	1.449286
N1	C7	1.455293
C2	H23	1.097885
C2	C3	1.510564
C2	H24	1.093219
C3	C4	1.425195
C3	C8	1.373362
C4	C9	1.417506
C4	C5	1.424142
C5	C11	1.412483
C5	C13	1.415340
C6	C14	1.532856
C6	C20	1.465888
C6	C15	1.532119
C6	C16	1.533307
C7	H25	1.102765
C7	C17	1.492992
C7	H26	1.095273
C8	C12	1.405648
C8	H27	1.083366
C9	H28	1.080775
C9	C18	1.368431
C10	H29	1.090961
C10	H31	1.090854
C10	H30	1.100714
C11	H32	1.083602
C11	C12	1.366166
C12	H33	1.082499
C13	C19	1.366197
C13	H34	1.083592
C14	H37	1.091032
C14	H36	1.091857
C14	H35	1.090825
C15	H40	1.091820
C15	H39	1.090800
C15	H38	1.090921
C16	H43	1.090810
C16	H42	1.090892
C16	H41	1.091969
C17	H44	1.085273
C17	C21	1.335368
C18	H45	1.082600
C18	C19	1.408143
C19	H46	1.082420
C20	C22	1.207486
C21	H47	1.086464
C21	C22	1.421384

Solvation input


CPCM Dielectric	-0.02107231Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.03956969	Eh
Nuclear Repulsion	1765.79875534	Eh
Electronic Energy	-2635.83832503	Eh
One Electron Energy	-4684.91233598	Eh
Two Electron Energy	2049.07401094	Eh
Potential Energy	-1735.90989376	Eh
Kinetic Energy	865.87032407	Eh
Virial Ratio	2.00481509
Dispersion correction	-0.025308647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41792	-8.72407	-0.30615
y	-8.40836	8.39449	-0.01388
z	-1.52660	1.70419	0.17759
μ [Debye]			0.90030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03956969	Eh
Final Single Point Energy	-870.06487834
CPCM Dielectric	-0.02107231	Eh
Nuclear Repulsion	1765.79875534	Eh
Dispersion correction	-0.025308647	Eh

Report data

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