bitertanol_RS_CONF69_gas

Title:	bitertanol_RS_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210489
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_CONF69_gas
O	4.013208	0.051013	1.270918
O	1.357000	0.320144	0.687670
N	2.268443	-1.647575	-0.158406
N	2.286345	-2.394848	-1.267797
N	2.411865	-3.690392	0.556201
C	3.792416	1.885816	-0.355741
C	3.628734	0.379566	-0.038764
C	2.231732	-0.200809	-0.254902
C	3.092311	2.798655	0.651791
C	5.296228	2.190084	-0.322615
C	3.275957	2.175754	-1.766815
C	0.016170	0.260988	0.463176
C	2.349155	-2.435546	0.924095
C	-0.772587	0.974386	1.360000
C	-0.584549	-0.441294	-0.574268
C	2.374247	-3.611638	-0.789689
C	-2.772827	0.300719	0.175411
C	-2.145312	0.990046	1.214212
C	-1.965654	-0.409301	-0.706079
C	-4.239556	0.316274	0.024079
C	-5.073381	0.200964	1.135849
C	-4.827932	0.441366	-1.234002
C	-6.451736	0.209926	0.994707
C	-6.206133	0.447367	-1.376862
C	-7.024228	0.331908	-0.262742
H	4.248888	-0.156308	-0.776067
H	1.912638	0.008686	-1.280415
H	3.364718	2.547328	1.676216
H	3.388642	3.834356	0.474590
H	2.007979	2.755623	0.573163
H	5.720061	2.069822	0.676215
H	5.482141	3.223907	-0.616492
H	5.855291	1.551764	-1.011577
H	2.188824	2.109809	-1.833767
H	3.701388	1.493461	-2.507305
H	3.546950	3.188510	-2.068462
H	4.966729	-0.036532	1.306626
H	2.348574	-2.060846	1.934094
H	-0.297617	1.523845	2.162402
H	-0.014068	-1.040969	-1.270619
H	2.406227	-4.474975	-1.435609
H	-2.739775	1.572236	1.907041
H	-2.420577	-0.983901	-1.502962
H	-4.637995	0.075776	2.119475
H	-4.199336	0.558654	-2.108042
H	-7.080620	0.110197	1.869710
H	-6.642427	0.551123	-2.361715
H	-8.100430	0.336241	-0.373698

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	1.403935
O1	H37	0.958197
O2	C8	1.387440
O2	C12	1.360780
N3	C8	1.450445
N3	C13	1.341350
N3	N4	1.337717
N4	C16	1.310302
N5	C16	1.348717
N5	C13	1.309167
C6	C7	1.547920
C6	C10	1.534642
C6	C11	1.530335
C6	C9	1.529229
C7	C8	1.528125
C7	H26	1.102437
C8	H27	1.094251
C9	H29	1.091737
C9	H28	1.089411
C9	H30	1.088030
C10	H33	1.093011
C10	H31	1.091677
C10	H32	1.090742
C11	H35	1.093088
C11	H34	1.091187
C11	H36	1.090918
C12	C14	1.391175
C12	C15	1.389372
C13	H38	1.077264
C14	C18	1.380534
C14	H39	1.082290
C15	C19	1.387750
C15	H40	1.081648
C16	H41	1.078697
C17	C20	1.474597
C17	C18	1.395727
C17	C19	1.390209
C18	H42	1.082748
C19	H43	1.082655
C20	C22	1.394490
C20	C21	1.394487
C21	C23	1.385592
C21	H44	1.082937
C22	C24	1.385598
C22	H45	1.082975
C23	C25	1.387013
C23	H46	1.082160
C24	C25	1.387038
C24	H47	1.082152
C25	H48	1.081915

Total SCF energy

	Value	Units
Total Energy	-1090.75631727	Eh
Nuclear Repulsion	2139.55968303	Eh
Electronic Energy	-3230.31600031	Eh
One Electron Energy	-5731.46691239	Eh
Two Electron Energy	2501.15091208	Eh
Potential Energy	-2176.79177802	Eh
Kinetic Energy	1086.03546075	Eh
Virial Ratio	2.00434687
Dispersion correction	-0.024170252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78823	-13.26904	0.51919
y	17.67190	-16.46372	1.20818
z	-4.51905	4.21548	-0.30357
μ [Debye]			3.43041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75631727	Eh
Final Single Point Energy	-1090.78048753
Nuclear Repulsion	2139.55968303	Eh
Dispersion correction	-0.024170252	Eh

Report data

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