bitertanol_RR_CONF8_gas

Title:	bitertanol_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210636
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_RR_CONF8_gas
O	-4.602599	0.416013	-0.356764
O	-1.263237	-0.609144	-0.769053
N	-2.201847	1.501891	-0.536801
N	-2.487784	2.495548	0.309647
N	-2.278156	3.277319	-1.778954
C	-3.889144	-1.620865	0.804275
C	-3.584307	-0.536730	-0.258810
C	-2.199777	0.134974	-0.061935
C	-4.152098	-0.992351	2.175974
C	-5.143836	-2.376136	0.357781
C	-2.735499	-2.620047	0.923303
C	0.061886	-0.478398	-0.477423
C	-2.095524	1.980489	-1.782517
C	0.903148	-1.404017	-1.084925
C	0.596725	0.496014	0.355472
C	-2.520776	3.542346	-0.481011
C	2.827917	-0.382434	-0.031670
C	2.265062	-1.351054	-0.863850
C	1.967290	0.528759	0.570036
C	4.284458	-0.320513	0.191883
C	4.951771	0.903850	0.206805
C	5.028848	-1.482968	0.389249
C	6.320260	0.964625	0.415157
C	6.398002	-1.423658	0.594347
C	7.049472	-0.199215	0.609019
H	-3.551949	-1.025633	-1.238988
H	-1.947972	0.200680	1.002893
H	-3.307955	-0.406684	2.546969
H	-5.035504	-0.351472	2.177538
H	-4.337420	-1.774303	2.913810
H	-5.996455	-1.709091	0.234966
H	-5.414291	-3.135226	1.094097
H	-4.979948	-2.887263	-0.593258
H	-1.834266	-2.186371	1.360543
H	-2.464599	-3.047075	-0.043209
H	-3.033181	-3.444964	1.573162
H	-4.616293	0.967546	0.431999
H	-1.871292	1.368283	-2.641249
H	0.481383	-2.156826	-1.738004
H	-0.019003	1.243573	0.836710
H	-2.719809	4.533443	-0.104572
H	2.906450	-2.063455	-1.367070
H	2.366603	1.281160	1.238164
H	4.397722	1.816759	0.026921
H	4.527200	-2.442655	0.406555
H	6.820094	1.924414	0.415676
H	6.956538	-2.337052	0.751811
H	8.118399	-0.152388	0.769590

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	1.397939
O1	H37	0.962561
O2	C8	1.389545
O2	C12	1.363119
N3	C8	1.447054
N3	C13	1.338719
N3	N4	1.336259
N4	C16	1.312256
N5	C16	1.346759
N5	C13	1.309632
C6	C7	1.548685
C6	C9	1.531579
C6	C10	1.531027
C6	C11	1.530826
C7	C8	1.551409
C7	H26	1.095820
C8	H27	1.096167
C9	H28	1.092346
C9	H29	1.091391
C9	H30	1.090961
C10	H33	1.092056
C10	H32	1.091570
C10	H31	1.089491
C11	H34	1.091547
C11	H36	1.091522
C11	H35	1.090819
C12	C14	1.390522
C12	C15	1.388973
C13	H38	1.078191
C14	C18	1.380757
C14	H39	1.082183
C15	C19	1.387645
C15	H40	1.081460
C16	H41	1.078700
C17	C20	1.474897
C17	C18	1.395548
C17	C19	1.390324
C18	H42	1.082647
C19	H43	1.082568
C20	C21	1.394487
C20	C22	1.394407
C21	C23	1.385592
C21	H44	1.082927
C22	C24	1.385700
C22	H45	1.083028
C23	C25	1.387031
C23	H46	1.082141
C24	C25	1.387043
C24	H47	1.082149
C25	H48	1.081934

Total SCF energy

	Value	Units
Total Energy	-1090.75610400	Eh
Nuclear Repulsion	2136.68200389	Eh
Electronic Energy	-3227.43810788	Eh
One Electron Energy	-5725.27718269	Eh
Two Electron Energy	2497.83907480	Eh
Potential Energy	-2176.77616986	Eh
Kinetic Energy	1086.02006587	Eh
Virial Ratio	2.00436091
Dispersion correction	-0.024398730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14435	13.53001	0.38566
y	-14.97506	13.92990	-1.04516
z	9.74756	-9.03649	0.71106
μ [Debye]			3.35932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.756104	Eh
Final Single Point Energy	-1090.78050272
Nuclear Repulsion	2136.68200389	Eh
Dispersion correction	-0.024398730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License