terbinafine_CONF172_octanol

Title:	terbinafine_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465876
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF172_octanol
N	2.243143	-1.620204	0.427196
C	2.080481	-0.576060	1.495879
C	2.597295	0.768140	1.068052
C	1.740327	1.887086	0.850013
C	2.322053	3.111299	0.413922
C	-4.790328	-2.211714	-1.038103
C	1.552771	-1.311105	-0.874442
C	3.952650	0.907235	0.892917
C	0.339240	1.861261	1.061644
C	1.881265	-2.959878	0.951165
C	3.718990	3.196826	0.222098
C	4.521231	2.118560	0.464310
C	1.495734	4.236667	0.184904
C	-5.225778	-1.019276	-0.178981
C	-5.260916	-3.520139	-0.392766
C	-5.383026	-2.085151	-2.446453
C	0.069862	-1.278179	-0.762726
C	-0.433174	2.967042	0.833730
C	0.146298	4.169270	0.385511
C	-3.328373	-2.225450	-1.130152
C	-0.705663	-2.248586	-1.255290
C	-2.122867	-2.224256	-1.188343
H	2.647835	-0.944994	2.350017
H	1.032712	-0.577625	1.783291
H	1.947338	-0.354886	-1.217739
H	1.881185	-2.080712	-1.571998
H	4.608707	0.065878	1.090194
H	-0.144699	0.964907	1.423781
H	0.846439	-2.955790	1.280315
H	2.533320	-3.191972	1.788609
H	2.018720	-3.698036	0.165701
H	4.145171	4.136011	-0.109234
H	5.592782	2.189136	0.333377
H	1.955566	5.158991	-0.148893
H	-4.813643	-1.082869	0.828960
H	-6.313996	-0.997603	-0.096147
H	-4.903933	-0.073809	-0.617598
H	-6.349766	-3.524484	-0.315752
H	-4.962433	-4.386168	-0.984869
H	-4.852930	-3.639534	0.611768
H	-5.062256	-1.162921	-2.932616
H	-5.088583	-2.922669	-3.079983
H	-6.473002	-2.073987	-2.389633
H	-0.386652	-0.412670	-0.299164
H	-1.500548	2.918115	1.005931
H	-0.477608	5.035740	0.210001
H	-0.253741	-3.109982	-1.739981
H	3.239978	-1.658235	0.198926

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C10	1.483316
N1	H48	1.023344
N1	C7	1.505462
N1	C2	1.502923
C2	H23	1.089750
C2	H24	1.086475
C2	C3	1.502334
C3	C8	1.373684
C3	C4	1.426175
C4	C9	1.417215
C4	C5	1.423825
C5	C11	1.412637
C5	C13	1.414816
C6	C20	1.464914
C6	C15	1.532935
C6	C16	1.533218
C6	C14	1.532846
C7	H25	1.089904
C7	H26	1.089374
C7	C17	1.487476
C8	C12	1.405097
C8	H27	1.084993
C9	C18	1.367962
C9	H28	1.081106
C10	H29	1.085920
C10	H30	1.086442
C10	H31	1.086612
C11	H32	1.083273
C11	C12	1.365619
C12	H33	1.081825
C13	H34	1.083304
C13	C19	1.365929
C14	H36	1.091581
C14	H37	1.090815
C14	H35	1.090800
C15	H39	1.090726
C15	H38	1.091579
C15	H40	1.090778
C16	H43	1.091513
C16	H42	1.090639
C16	H41	1.090759
C17	H44	1.082774
C17	C21	1.336319
C18	C19	1.407850
C18	H45	1.082282
C19	H46	1.082050
C20	C22	1.206910
C21	C22	1.418993
C21	H47	1.086813

Solvation input


CPCM Dielectric	-0.09905058Eh
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	-870.50456064	Eh
Nuclear Repulsion	1664.04970594	Eh
Electronic Energy	-2534.55426658	Eh
One Electron Energy	-4459.66702165	Eh
Two Electron Energy	1925.11275507	Eh
Potential Energy	-1736.71090250	Eh
Kinetic Energy	866.20634186	Eh
Virial Ratio	2.00496212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.11731	21.64221	3.52490
y	-17.38465	14.70548	-2.67918
z	-2.13059	2.91523	0.78464
μ [Debye]			11.42921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50456064	Eh
Dispersion correction	-0.02147296	Eh
Final Single Point Energy	-870.5260336	Eh
CPCM Dielectric	-0.09905058	Eh
Nuclear Repulsion	1664.04970594	Eh

Report data

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