bitertanol_RS_CONF18_octanol

Title:	bitertanol_RS_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438654
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF18_octanol
O	2.961754	2.023103	1.307708
O	1.089064	0.217082	1.048210
N	2.252663	-1.140316	-0.430242
N	2.041053	-1.475829	-1.706523
N	2.630251	-3.273236	-0.511181
C	4.492432	1.143661	-0.285903
C	3.331432	0.822410	0.683039
C	2.063452	0.215791	0.040000
C	4.068472	2.141010	-1.365442
C	5.626011	1.758111	0.544602
C	5.044342	-0.116948	-0.955906
C	-0.234649	0.192646	0.739784
C	2.600800	-2.224375	0.272447
C	-0.750699	-0.008273	-0.534260
C	-1.102709	0.383323	1.811358
C	2.284539	-2.760342	-1.709867
C	-3.012935	0.183480	0.335153
C	-2.126552	-0.006757	-0.721050
C	-2.468903	0.377278	1.607453
C	-4.473439	0.169506	0.121576
C	-5.328529	-0.399377	1.067697
C	-5.035804	0.717870	-1.032913
C	-6.700250	-0.422023	0.865004
C	-6.407275	0.692482	-1.237235
C	-7.246128	0.121938	-0.289626
H	3.709040	0.099121	1.423645
H	1.748985	0.806376	-0.824355
H	3.307780	1.735221	-2.036465
H	3.683584	3.069999	-0.943808
H	4.926562	2.399593	-1.989647
H	5.349795	2.712308	0.990460
H	6.497732	1.933171	-0.088859
H	5.941792	1.090193	1.350200
H	5.979481	0.124478	-1.464945
H	4.379395	-0.526790	-1.714676
H	5.269533	-0.904414	-0.233073
H	2.364102	1.828620	2.035804
H	2.812127	-2.208244	1.330054
H	-0.118606	-0.187141	-1.392966
H	-0.702141	0.548732	2.803677
H	2.205508	-3.352177	-2.608284
H	-2.503814	-0.187661	-1.719709
H	-3.119730	0.549605	2.455538
H	-4.919422	-0.851398	1.962963
H	-4.400440	1.187848	-1.773478
H	-7.343165	-0.875336	1.608576
H	-6.821953	1.127536	-2.137573
H	-8.316447	0.102567	-0.449186

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.403046
O1	H37	0.961840
O2	C8	1.402113
O2	C12	1.359390
N3	C8	1.447741
N3	C13	1.337967
N3	N4	1.336503
N4	C16	1.307391
N5	C13	1.309599
N5	C16	1.348861
C6	C7	1.545953
C6	C9	1.529657
C6	C10	1.533717
C6	C11	1.530570
C7	C8	1.545723
C7	H26	1.101922
C8	H27	1.093064
C9	H30	1.092161
C9	H29	1.090383
C9	H28	1.092515
C10	H32	1.091703
C10	H31	1.088842
C10	H33	1.093078
C11	H35	1.088971
C11	H34	1.091738
C11	H36	1.092383
C12	C15	1.392177
C12	C14	1.389196
C13	H38	1.078634
C14	H39	1.081162
C14	C18	1.388476
C15	H40	1.082826
C15	C19	1.381340
C16	H41	1.078734
C17	C19	1.397239
C17	C20	1.476104
C17	C18	1.391916
C18	H42	1.082762
C19	H43	1.082830
C20	C21	1.396407
C20	C22	1.396353
C21	H44	1.083140
C21	C23	1.386801
C22	H45	1.083053
C22	C24	1.386840
C23	C25	1.388181
C23	H46	1.082466
C24	H47	1.082515
C24	C25	1.388221
C25	H48	1.082320

Solvation input


CPCM Dielectric	-0.02815944Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78531837	Eh
Nuclear Repulsion	2130.08292166	Eh
Electronic Energy	-3220.86824003	Eh
One Electron Energy	-5712.65707981	Eh
Two Electron Energy	2491.78883977	Eh
Potential Energy	-2176.78475870	Eh
Kinetic Energy	1085.99944033	Eh
Virial Ratio	2.00440689
Dispersion correction	-0.024202894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97528	-18.99811	-0.02283
y	9.62542	-9.09775	0.52767
z	-2.96865	3.61814	0.64948
μ [Debye]			2.12781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78531837	Eh
Final Single Point Energy	-1090.80952126
CPCM Dielectric	-0.02815944	Eh
Nuclear Repulsion	2130.08292166	Eh
Dispersion correction	-0.024202894	Eh

Report data

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