bitertanol_RR_CONF18_gas

Title:	bitertanol_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210673
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF18_gas
O	-3.921775	-0.652243	-1.498093
O	-1.078498	-0.886670	-0.764944
N	-2.160401	1.110390	-0.260478
N	-2.162320	2.019206	0.722462
N	-2.238355	3.029841	-1.274532
C	-4.404692	-1.118583	0.874340
C	-3.375754	-1.075876	-0.280019
C	-2.068810	-0.307253	0.027948
C	-4.921810	0.266356	1.271018
C	-5.586255	-1.981358	0.415570
C	-3.776964	-1.788671	2.099879
C	0.234953	-0.650568	-0.497348
C	-2.195530	1.733970	-1.450713
C	1.139446	-1.351411	-1.289425
C	0.707290	0.207644	0.487680
C	-2.219222	3.152482	0.068490
C	2.996938	-0.351292	-0.102627
C	2.496997	-1.201252	-1.090643
C	2.076124	0.343773	0.672520
C	4.447918	-0.192580	0.106994
C	5.322225	-0.106575	-0.976015
C	4.981173	-0.123122	1.393750
C	6.685595	0.043018	-0.779266
C	6.343818	0.030406	1.591936
C	7.202486	0.113317	0.505877
H	-3.058775	-2.110738	-0.444946
H	-1.822054	-0.375323	1.090967
H	-4.144690	0.901999	1.692969
H	-5.373949	0.808561	0.435833
H	-5.705132	0.164710	2.023164
H	-6.110498	-1.551001	-0.436826
H	-6.309637	-2.087760	1.225636
H	-5.263137	-2.984318	0.128875
H	-3.349712	-2.762334	1.851105
H	-4.535702	-1.953663	2.865778
H	-2.993737	-1.186504	2.562221
H	-4.455978	0.133596	-1.349333
H	-2.169728	1.215598	-2.395212
H	0.766566	-2.023809	-2.050898
H	0.045145	0.800960	1.102795
H	-2.240414	4.102607	0.578511
H	3.182431	-1.777062	-1.699594
H	2.426300	1.039127	1.424812
H	4.928183	-0.130658	-1.984378
H	4.324215	-0.214926	2.249723
H	7.345504	0.115160	-1.633870
H	6.736975	0.075729	2.599099
H	8.266788	0.231802	0.659973

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	1.400467
O1	H37	0.961793
O2	C8	1.394675
O2	C12	1.361068
N3	C8	1.449583
N3	C13	1.344152
N3	N4	1.338701
N4	C16	1.309669
N5	C16	1.348746
N5	C13	1.308494
C6	C7	1.546959
C6	C10	1.533278
C6	C11	1.531341
C6	C9	1.530627
C7	C8	1.547168
C7	H26	1.094813
C8	H27	1.093404
C9	H29	1.093595
C9	H30	1.090710
C9	H28	1.089036
C10	H33	1.092029
C10	H32	1.091242
C10	H31	1.089319
C11	H34	1.091995
C11	H36	1.090784
C11	H35	1.090645
C12	C14	1.391645
C12	C15	1.389212
C13	H38	1.077708
C14	C18	1.380220
C14	H39	1.082127
C15	C19	1.387949
C15	H40	1.081123
C16	H41	1.078568
C17	C20	1.474610
C17	C18	1.395904
C17	C19	1.389916
C18	H42	1.082681
C19	H43	1.082628
C20	C22	1.394606
C20	C21	1.394531
C21	C23	1.385592
C21	H44	1.082887
C22	C24	1.385514
C22	H45	1.082918
C23	C25	1.386979
C23	H46	1.082142
C24	C25	1.386978
C24	H47	1.082129
C25	H48	1.081907

Total SCF energy

	Value	Units
Total Energy	-1090.75530683	Eh
Nuclear Repulsion	2134.31626774	Eh
Electronic Energy	-3225.07157458	Eh
One Electron Energy	-5720.69887132	Eh
Two Electron Energy	2495.62729674	Eh
Potential Energy	-2176.78173866	Eh
Kinetic Energy	1086.02643182	Eh
Virial Ratio	2.00435429
Dispersion correction	-0.024309299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.52001	18.19211	-0.32790
y	-8.94443	8.24877	-0.69566
z	9.83353	-9.13446	0.69907
μ [Debye]			2.64172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75530683	Eh
Nuclear Repulsion	2134.31626774	Eh
Dispersion correction	-0.024309299	Eh

Report data

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