bitertanol_RS_CONF5_gas

Title:	bitertanol_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210495
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_CONF5_gas
O	3.936489	0.375637	1.393674
O	1.348289	0.444740	0.605990
N	2.246931	-1.647062	0.083780
N	2.145852	-2.540089	-0.908421
N	2.346824	-3.580667	1.065280
C	3.906491	1.739508	-0.662696
C	3.642563	0.375731	0.023224
C	2.250788	-0.228973	-0.215129
C	3.069460	2.886081	-0.089179
C	5.390727	2.066380	-0.461703
C	3.636380	1.623115	-2.165123
C	0.007047	0.345855	0.387430
C	2.370143	-2.286961	1.257880
C	-0.789324	1.164927	1.180557
C	-0.583521	-0.491613	-0.549794
C	2.211463	-3.683438	-0.272780
C	-2.781347	0.316639	0.100374
C	-2.162381	1.145997	1.036229
C	-1.965157	-0.493047	-0.681811
C	-4.248743	0.293483	-0.046202
C	-4.841656	0.255267	-1.307710
C	-5.078004	0.305874	1.074852
C	-6.220276	0.227783	-1.444510
C	-6.456776	0.280934	0.939332
C	-7.033927	0.240864	-0.321286
H	4.344349	-0.333350	-0.430042
H	1.980962	-0.162485	-1.272553
H	3.374660	3.826166	-0.551809
H	2.002588	2.768746	-0.273196
H	3.216184	3.012788	0.985842
H	5.639511	3.012914	-0.944355
H	6.031916	1.297753	-0.898568
H	5.650172	2.151437	0.592765
H	4.000080	2.511703	-2.682857
H	2.573570	1.538243	-2.398266
H	4.146189	0.761951	-2.603536
H	3.327614	0.974064	1.836933
H	2.471600	-1.784046	2.204801
H	-0.323735	1.823558	1.902264
H	-0.004981	-1.169861	-1.162264
H	2.157043	-4.626853	-0.792844
H	-2.763227	1.808206	1.646731
H	-2.413022	-1.173128	-1.395137
H	-4.217186	0.271666	-2.192330
H	-4.638883	0.307902	2.064812
H	-6.660289	0.204942	-2.432896
H	-7.082169	0.282159	1.822479
H	-8.110398	0.219512	-0.427598

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	1.401615
O1	H37	0.961937
O2	C8	1.393783
O2	C12	1.362526
N3	C8	1.449254
N3	C13	1.342819
N3	N4	1.338722
N4	C16	1.309806
N5	C16	1.348810
N5	C13	1.308172
C6	C7	1.549204
C6	C10	1.533036
C6	C9	1.531069
C6	C11	1.530946
C7	C8	1.536072
C7	H26	1.095787
C8	H27	1.093331
C9	H30	1.092361
C9	H28	1.091299
C9	H29	1.088965
C10	H32	1.092136
C10	H31	1.091225
C10	H33	1.089242
C11	H36	1.092572
C11	H35	1.091386
C11	H34	1.090832
C12	C14	1.390732
C12	C15	1.388709
C13	H38	1.076976
C14	C18	1.380751
C14	H39	1.082326
C15	C19	1.387930
C15	H40	1.081595
C16	H41	1.078638
C17	C20	1.474880
C17	C18	1.395270
C17	C19	1.390529
C18	H42	1.082705
C19	H43	1.082556
C20	C22	1.394485
C20	C21	1.394421
C21	C23	1.385663
C21	H44	1.082952
C22	C24	1.385641
C22	H45	1.082983
C23	C25	1.387022
C23	H46	1.082146
C24	C25	1.387035
C24	H47	1.082158
C25	H48	1.081919

Total SCF energy

	Value	Units
Total Energy	-1090.75902346	Eh
Nuclear Repulsion	2137.33317279	Eh
Electronic Energy	-3228.09219626	Eh
One Electron Energy	-5726.61418488	Eh
Two Electron Energy	2498.52198863	Eh
Potential Energy	-2176.77915541	Eh
Kinetic Energy	1086.02013195	Eh
Virial Ratio	2.00436354
Dispersion correction	-0.024241748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55715	-13.84585	-0.28870
y	16.72619	-15.34259	1.38360
z	-6.99397	6.62046	-0.37351
μ [Debye]			3.71590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75902346	Eh
Final Single Point Energy	-1090.78326521
Nuclear Repulsion	2137.33317279	Eh
Dispersion correction	-0.024241748	Eh

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