bitertanol_RR_CONF22_gas

Title:	bitertanol_RR_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210668
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF22_gas
O	-3.785839	-0.405801	-1.687879
O	-1.081047	-0.668283	-0.929322
N	-2.141729	1.142131	0.073519
N	-2.167680	1.769193	1.254963
N	-2.247753	3.254206	-0.420581
C	-4.495855	-1.078467	0.574923
C	-3.363613	-0.967787	-0.476037
C	-2.056253	-0.302441	-0.003367
C	-3.950341	-1.670271	1.877480
C	-5.176484	0.257926	0.888332
C	-5.545845	-2.040544	0.005819
C	0.236446	-0.529389	-0.619774
C	-2.182528	2.045529	-0.919492
C	0.726882	0.049307	0.543972
C	1.125496	-1.026546	-1.568132
C	-2.237809	3.031974	0.909063
C	3.004314	-0.378651	-0.186745
C	2.098989	0.114765	0.745320
C	2.485907	-0.950808	-1.349874
C	4.459268	-0.294320	0.037869
C	5.322204	0.049134	-1.002532
C	5.008153	-0.553464	1.293366
C	6.689821	0.128720	-0.795870
C	6.375500	-0.470208	1.502483
C	7.222652	-0.129866	0.458320
H	-3.068200	-1.997041	-0.710148
H	-1.799197	-0.640681	1.004132
H	-3.360345	-2.572502	1.698102
H	-3.331735	-0.962113	2.430809
H	-4.774369	-1.950530	2.535174
H	-5.627015	0.728152	0.009574
H	-4.505513	0.976892	1.354922
H	-6.000304	0.088982	1.583729
H	-5.122751	-3.030993	-0.174304
H	-5.960804	-1.683887	-0.936707
H	-6.372177	-2.158630	0.708378
H	-4.341142	0.357039	-1.503640
H	-2.138914	1.783525	-1.964346
H	0.076507	0.479689	1.293116
H	0.736821	-1.483933	-2.468577
H	-2.276509	3.821277	1.643164
H	2.465165	0.594918	1.644016
H	3.158916	-1.369127	-2.087613
H	4.915469	0.282494	-1.978602
H	4.360018	-0.847258	2.109729
H	7.340382	0.403852	-1.615705
H	6.781528	-0.681177	2.483170
H	8.290373	-0.066064	0.620874

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	1.400951
O1	H37	0.961369
O2	C8	1.393650
O2	C12	1.360478
N3	C8	1.449140
N3	C13	1.343080
N3	N4	1.337793
N4	C16	1.311175
N5	C16	1.348124
N5	C13	1.309224
C6	C7	1.548786
C6	C11	1.533607
C6	C10	1.532132
C6	C9	1.531167
C7	C8	1.541198
C7	H26	1.096102
C8	H27	1.093407
C9	H28	1.092837
C9	H29	1.091024
C9	H30	1.090930
C10	H31	1.093758
C10	H33	1.091237
C10	H32	1.088495
C11	H34	1.091990
C11	H36	1.091035
C11	H35	1.089840
C12	C15	1.391746
C12	C14	1.389144
C13	H38	1.078085
C14	C18	1.388346
C14	H39	1.081403
C15	C19	1.379888
C15	H40	1.082161
C16	H41	1.078611
C17	C20	1.474603
C17	C19	1.396058
C17	C18	1.389899
C18	H42	1.082722
C19	H43	1.082678
C20	C21	1.394652
C20	C22	1.394526
C21	C23	1.385431
C21	H44	1.082868
C22	C24	1.385749
C22	H45	1.082979
C23	C25	1.387000
C23	H46	1.082154
C24	C25	1.387002
C24	H47	1.082180
C25	H48	1.081907

Total SCF energy

	Value	Units
Total Energy	-1090.75591396	Eh
Nuclear Repulsion	2135.08424796	Eh
Electronic Energy	-3225.84016193	Eh
One Electron Energy	-5722.21677002	Eh
Two Electron Energy	2496.37660809	Eh
Potential Energy	-2176.77570706	Eh
Kinetic Energy	1086.01979309	Eh
Virial Ratio	2.00436099
Dispersion correction	-0.024457916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30827	18.92374	-0.38453
y	-9.45765	8.70997	-0.74768
z	7.06904	-6.58485	0.48419
μ [Debye]			2.46610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75591396	Eh
Nuclear Repulsion	2135.08424796	Eh
Dispersion correction	-0.024457916	Eh

Report data

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