bitertanol_RR_CONF23_gas

Title:	bitertanol_RR_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210667
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_CONF23_gas
O	-3.925461	-0.401744	-1.542860
O	-1.065559	-0.672850	-0.944625
N	-2.169204	1.164971	-0.040964
N	-2.163344	1.873803	1.094634
N	-2.331707	3.236080	-0.675474
C	-4.338294	-1.273513	0.725443
C	-3.339092	-1.011920	-0.426456
C	-2.038058	-0.278526	-0.025543
C	-3.653391	-2.079568	1.832670
C	-4.917271	0.009505	1.327612
C	-5.483922	-2.121098	0.159749
C	0.252870	-0.513542	-0.646772
C	-2.261466	1.997448	-1.091997
C	0.742633	0.170151	0.459073
C	1.142123	-1.105769	-1.538402
C	-2.270668	3.107060	0.665615
C	3.018924	-0.359465	-0.204961
C	2.113429	0.235532	0.665826
C	2.502299	-1.027312	-1.316323
C	4.471370	-0.290643	0.039904
C	5.365860	-0.059366	-1.004486
C	4.985069	-0.458746	1.325565
C	6.730554	-0.000057	-0.771247
C	6.349003	-0.396049	1.560748
C	7.228153	-0.167601	0.512560
H	-3.006468	-1.997824	-0.768828
H	-1.747327	-0.536526	0.996328
H	-3.149594	-2.963806	1.435903
H	-2.920990	-1.497379	2.393423
H	-4.393716	-2.425797	2.554861
H	-5.669238	-0.245033	2.076297
H	-5.427908	0.635467	0.589918
H	-4.162730	0.622869	1.818344
H	-6.192549	-2.370506	0.951089
H	-5.116701	-3.059296	-0.261293
H	-6.036302	-1.605018	-0.624656
H	-4.474960	0.330822	-1.248376
H	-2.253669	1.664323	-2.117007
H	0.092752	0.679163	1.157547
H	0.754919	-1.642089	-2.394884
H	-2.300052	3.944781	1.344453
H	2.479577	0.793317	1.518461
H	3.174955	-1.522381	-2.005315
H	4.988039	0.101341	-2.006574
H	4.309991	-0.665653	2.146718
H	7.407255	0.187536	-1.594622
H	6.726630	-0.535844	2.565221
H	8.293532	-0.120493	0.694959

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	1.400893
O1	H37	0.961937
O2	C8	1.394976
O2	C12	1.361011
N3	C8	1.449524
N3	C13	1.343950
N3	N4	1.338678
N4	C16	1.310152
N5	C16	1.348663
N5	C13	1.308677
C6	C7	1.547161
C6	C11	1.533256
C6	C9	1.531264
C6	C10	1.530999
C7	C8	1.546379
C7	H26	1.095383
C8	H27	1.093302
C9	H28	1.092297
C9	H29	1.090779
C9	H30	1.090649
C10	H32	1.093970
C10	H31	1.091226
C10	H33	1.089204
C11	H35	1.091945
C11	H34	1.091135
C11	H36	1.089382
C12	C15	1.391585
C12	C14	1.389315
C13	H38	1.077812
C14	C18	1.387841
C14	H39	1.081344
C15	C19	1.380418
C15	H40	1.082186
C16	H41	1.078638
C17	C20	1.474549
C17	C19	1.395724
C17	C18	1.390041
C18	H42	1.082670
C19	H43	1.082714
C20	C22	1.394657
C20	C21	1.394400
C21	C23	1.385752
C21	H44	1.082939
C22	C24	1.385481
C22	H45	1.082974
C23	C25	1.387024
C23	H46	1.082156
C24	C25	1.387008
C24	H47	1.082179
C25	H48	1.081906

Total SCF energy

	Value	Units
Total Energy	-1090.75528156	Eh
Nuclear Repulsion	2132.69030803	Eh
Electronic Energy	-3223.44558958	Eh
One Electron Energy	-5717.43299145	Eh
Two Electron Energy	2493.98740186	Eh
Potential Energy	-2176.77680625	Eh
Kinetic Energy	1086.02152469	Eh
Virial Ratio	2.00435881
Dispersion correction	-0.024286608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.05870	17.76947	-0.28923
y	-10.86571	10.03153	-0.83418
z	8.50155	-7.92382	0.57772
μ [Debye]			2.68190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75528156	Eh
Final Single Point Energy	-1090.77956817
Nuclear Repulsion	2132.69030803	Eh
Dispersion correction	-0.024286608	Eh

Report data

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