bitertanol_RS_CONF89_octanol

Title:	bitertanol_RS_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210432
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF89_octanol
O	3.392055	2.136021	1.081267
O	1.199965	0.735912	1.118109
N	1.982090	-1.000737	-0.200651
N	2.430990	-1.908168	0.670687
N	1.345173	-2.907884	-1.013102
C	4.521332	0.969727	-0.652146
C	3.487336	0.865538	0.491723
C	2.074691	0.415479	0.060175
C	4.154537	2.074155	-1.646105
C	5.877436	1.300347	-0.018673
C	4.668589	-0.352836	-1.407471
C	-0.134251	0.575405	0.853029
C	1.323101	-1.611865	-1.192323
C	-0.828383	-0.439490	1.493272
C	-0.791251	1.423433	-0.028067
C	2.035628	-3.034575	0.139823
C	-2.863385	0.230264	0.362459
C	-2.183458	-0.601764	1.252095
C	-2.143456	1.245783	-0.268954
C	-4.302923	0.041535	0.091980
C	-5.148812	1.138385	-0.081781
C	-4.849121	-1.239660	-0.003550
C	-6.498557	0.959566	-0.345477
C	-6.199048	-1.418468	-0.266141
C	-7.029595	-0.319647	-0.439322
H	3.858478	0.126641	1.216024
H	1.766605	0.917258	-0.863075
H	3.194060	1.899903	-2.137686
H	4.114359	3.057531	-1.177644
H	4.904619	2.123681	-2.438811
H	6.651456	1.346678	-0.787578
H	6.179299	0.533560	0.699439
H	5.873738	2.259496	0.498568
H	3.807663	-0.584393	-2.034898
H	4.838277	-1.197269	-0.736555
H	5.529014	-0.294952	-2.077074
H	2.887034	2.067274	1.896480
H	0.861651	-1.077418	-2.008364
H	-0.314557	-1.093254	2.186682
H	-0.256361	2.223168	-0.525773
H	2.249576	-3.986574	0.600185
H	-2.716043	-1.384809	1.777010
H	-2.637033	1.901707	-0.974952
H	-4.755970	2.143646	0.008539
H	-4.211606	-2.108405	0.105556
H	-7.138217	1.823670	-0.471341
H	-6.600544	-2.420675	-0.343833
H	-8.082740	-0.459203	-0.646184

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	1.403840
O1	H37	0.961428
O2	C8	1.409627
O2	C12	1.369731
N3	C8	1.443008
N3	C13	1.338341
N3	N4	1.335729
N4	C16	1.306492
N5	C16	1.349820
N5	C13	1.308538
C6	C7	1.545458
C6	C10	1.532846
C6	C9	1.530443
C6	C11	1.530155
C7	C8	1.544135
C7	H26	1.099239
C8	H27	1.095030
C9	H28	1.092946
C9	H30	1.092455
C9	H29	1.089999
C10	H32	1.093055
C10	H31	1.092002
C10	H33	1.089733
C11	H36	1.091810
C11	H35	1.091783
C11	H34	1.090173
C12	C15	1.388211
C12	C14	1.386269
C13	H38	1.079117
C14	C18	1.385903
C14	H39	1.082701
C15	C19	1.384935
C15	H40	1.083233
C16	H41	1.078892
C17	C20	1.476837
C17	C19	1.395800
C17	C18	1.394999
C18	H42	1.082747
C19	H43	1.082722
C20	C22	1.396037
C20	C21	1.395995
C21	C23	1.386839
C21	H44	1.083066
C22	C24	1.386805
C22	H45	1.083073
C23	C25	1.388234
C23	H46	1.082443
C24	C25	1.388239
C24	H47	1.082430
C25	H48	1.082304

Solvation input


CPCM Dielectric	-0.02920474Eh
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	-1090.78403706	Eh
Nuclear Repulsion	2152.50733068	Eh
Electronic Energy	-3243.29136774	Eh
One Electron Energy	-5757.81010853	Eh
Two Electron Energy	2514.51874080	Eh
Potential Energy	-2176.79542903	Eh
Kinetic Energy	1086.01139198	Eh
Virial Ratio	2.00439465
Dispersion correction	-0.024932889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11131	-19.62037	-0.50906
y	7.40643	-6.75525	0.65118
z	-7.69641	7.16372	-0.53269
μ [Debye]			2.49943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78403706	Eh
Final Single Point Energy	-1090.80896994
CPCM Dielectric	-0.02920474	Eh
Nuclear Repulsion	2152.50733068	Eh
Dispersion correction	-0.024932889	Eh

Report data

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