terbinafine_CONF73_octanol

Title:	terbinafine_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433441
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_CONF73_octanol
N	-1.432305	-0.482094	-0.585561
C	-0.627822	0.568212	0.015338
C	-1.440442	1.516490	0.855943
C	-2.411966	2.381145	0.270539
C	-3.148619	3.263063	1.107566
C	5.098876	-3.582166	-0.254005
C	-0.715438	-1.186454	-1.638452
C	-1.238298	1.562433	2.211452
C	-2.665361	2.413359	-1.122893
C	-2.022998	-1.366865	0.395388
C	-2.904276	3.270836	2.501321
C	-1.966037	2.438875	3.040762
C	-4.109799	4.127852	0.533315
C	4.826414	-4.147307	1.144546
C	6.272295	-2.598744	-0.194967
C	5.429608	-4.726015	-1.220097
C	0.500359	-1.942588	-1.187395
C	-3.595800	3.267699	-1.650286
C	-4.332314	4.130902	-0.815591
C	3.902631	-2.880102	-0.729386
C	1.745592	-1.617280	-1.547267
C	2.906274	-2.313650	-1.109774
H	-0.140025	1.122368	-0.792999
H	0.184262	0.165535	0.639847
H	-1.417145	-1.881206	-2.110754
H	-0.428716	-0.459321	-2.403806
H	-0.499503	0.907395	2.658527
H	-2.120926	1.751816	-1.782000
H	-2.720079	-0.818839	1.030708
H	-1.296645	-1.858687	1.058584
H	-2.594362	-2.146536	-0.110874
H	-3.469269	3.948326	3.130564
H	-1.776115	2.445747	4.106420
H	-4.666578	4.792994	1.182866
H	4.586014	-3.354881	1.854553
H	5.709096	-4.673223	1.513790
H	3.995358	-4.853875	1.133223
H	6.065890	-1.772908	0.487158
H	7.170296	-3.109795	0.157952
H	6.489683	-2.178116	-1.177700
H	6.317973	-5.259712	-0.876616
H	4.609855	-5.443003	-1.282233
H	5.629589	-4.353125	-2.225477
H	0.347507	-2.785987	-0.520646
H	-3.772033	3.278125	-2.718397
H	-5.069409	4.796761	-1.245823
H	1.908567	-0.773914	-2.213874

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	1.453071
N1	C7	1.455541
N1	C10	1.447066
C2	H24	1.100746
C2	H23	1.094734
C2	C3	1.505390
C3	C4	1.426249
C3	C8	1.371269
C4	C9	1.416651
C4	C5	1.421637
C5	C11	1.415032
C5	C13	1.414741
C6	C14	1.532829
C6	C16	1.533332
C6	C20	1.466248
C6	C15	1.532161
C7	H25	1.094597
C7	H26	1.093937
C7	C17	1.501117
C8	C12	1.409081
C8	H27	1.083868
C9	C18	1.368852
C9	H28	1.080958
C10	H29	1.090819
C10	H30	1.099685
C10	H31	1.091167
C11	C12	1.365082
C11	H32	1.083585
C12	H33	1.082472
C13	C19	1.367139
C13	H34	1.083667
C14	H36	1.091813
C14	H35	1.090798
C14	H37	1.090881
C15	H38	1.090827
C15	H40	1.090848
C15	H39	1.091847
C16	H43	1.090793
C16	H41	1.091789
C16	H42	1.090838
C17	H44	1.085928
C17	C21	1.336390
C18	H45	1.082602
C18	C19	1.408648
C19	H46	1.082486
C20	C22	1.207597
C21	C22	1.422503
C21	H47	1.087287

Solvation input


CPCM Dielectric	-0.01897516Eh
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	-870.04422084	Eh
Nuclear Repulsion	1599.94455874	Eh
Electronic Energy	-2469.98877959	Eh
One Electron Energy	-4352.40526579	Eh
Two Electron Energy	1882.41648620	Eh
Potential Energy	-1735.89724585	Eh
Kinetic Energy	865.85302500	Eh
Virial Ratio	2.00484054
Dispersion correction	-0.019725986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.83662	-21.45680	0.37982
y	-21.24861	20.83143	-0.41718
z	-0.36348	0.58495	0.22147
μ [Debye]			1.54057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04422084	Eh
Final Single Point Energy	-870.06394683
CPCM Dielectric	-0.01897516	Eh
Nuclear Repulsion	1599.94455874	Eh
Dispersion correction	-0.019725986	Eh

Report data

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