terbinafine_CONF11_octanol

Title:	terbinafine_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466879
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_CONF11_octanol
N	2.323772	-1.210766	-0.366839
C	1.843514	-0.748246	0.982497
C	2.267321	0.652436	1.296005
C	1.583184	1.771995	0.736451
C	2.044542	3.078680	1.052808
C	-4.779684	-1.927745	-1.118922
C	1.610805	-2.462125	-0.802614
C	3.325605	0.856053	2.144653
C	0.456705	1.649569	-0.113867
C	3.793836	-1.397611	-0.402055
C	3.144754	3.239022	1.926573
C	3.766744	2.152249	2.470086
C	1.389104	4.201847	0.498330
C	-4.995123	-0.423026	-0.917143
C	-5.634369	-2.717202	-0.121961
C	-5.156211	-2.320259	-2.552005
C	0.184217	-2.186486	-1.120779
C	-0.160597	2.756245	-0.630279
C	0.311719	4.047551	-0.328159
C	-3.365007	-2.233927	-0.892247
C	-0.826200	-2.707290	-0.419407
C	-2.194613	-2.458075	-0.700808
H	2.250426	-1.453724	1.705618
H	0.760480	-0.857305	0.991079
H	2.141643	-2.823958	-1.683334
H	1.726969	-3.192377	-0.002151
H	3.832494	0.001985	2.577952
H	0.052895	0.675439	-0.359694
H	4.088806	-1.664599	-1.412797
H	4.064458	-2.192104	0.288478
H	4.284807	-0.472493	-0.115816
H	3.481545	4.240928	2.164617
H	4.601001	2.277998	3.147148
H	1.753816	5.191564	0.745599
H	-6.044181	-0.171403	-1.084191
H	-4.394313	0.162637	-1.614431
H	-4.733730	-0.114958	0.096210
H	-6.691291	-2.494399	-0.280000
H	-5.496503	-3.792601	-0.242847
H	-5.387585	-2.458465	0.908625
H	-4.561152	-1.774066	-3.285161
H	-5.009922	-3.387382	-2.724487
H	-6.207857	-2.091277	-2.734687
H	-0.014641	-1.542374	-1.971469
H	-1.021968	2.637184	-1.274784
H	-0.184649	4.913477	-0.745371
H	-0.613963	-3.364680	0.419566
H	2.100139	-0.485257	-1.054600

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	C2	1.505085
N1	C10	1.482309
N1	H48	1.024397
N1	C7	1.504700
C2	H23	1.089119
C2	H24	1.088545
C2	C3	1.496599
C3	C4	1.426379
C3	C8	1.371725
C4	C9	1.416681
C4	C5	1.421393
C5	C11	1.414087
C5	C13	1.413700
C6	C14	1.533398
C6	C20	1.465073
C6	C16	1.532830
C6	C15	1.532208
C7	H25	1.090128
C7	H26	1.089726
C7	C17	1.487400
C8	C12	1.407350
C8	H27	1.083567
C9	C18	1.368384
C9	H28	1.082785
C10	H31	1.085739
C10	H29	1.086227
C10	H30	1.086872
C11	C12	1.365047
C11	H32	1.083471
C12	H33	1.081763
C13	H34	1.083373
C13	C19	1.366620
C14	H37	1.090925
C14	H36	1.090956
C14	H35	1.091669
C15	H39	1.090919
C15	H38	1.091651
C15	H40	1.090850
C16	H43	1.091680
C16	H42	1.090826
C16	H41	1.090844
C17	C21	1.335703
C17	H44	1.085402
C18	C19	1.407775
C18	H45	1.082369
C19	H46	1.081792
C20	C22	1.206944
C21	H47	1.086776
C21	C22	1.419101

Solvation input


CPCM Dielectric	-0.09728997Eh
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	-870.50839514	Eh
Nuclear Repulsion	1661.83507175	Eh
Electronic Energy	-2532.34346688	Eh
One Electron Energy	-4455.01514526	Eh
Two Electron Energy	1922.67167837	Eh
Potential Energy	-1736.71757695	Eh
Kinetic Energy	866.20918181	Eh
Virial Ratio	2.00496325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.31115	18.08853	3.77737
y	-13.57671	11.63795	-1.93875
z	-7.00309	6.46534	-0.53775
μ [Debye]			10.87833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50839514	Eh
Dispersion correction	-0.0212465	Eh
Final Single Point Energy	-870.52964164	Eh
CPCM Dielectric	-0.09728997	Eh
Nuclear Repulsion	1661.83507175	Eh

Report data

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