bitertanol_RR_CONF66_gas

Title:	bitertanol_RR_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210639
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_CONF66_gas
O	-3.645714	-1.289368	-1.458992
O	-1.068132	-1.183259	-0.451776
N	-2.051977	0.921022	-0.250775
N	-2.421465	1.247951	-1.494703
N	-1.844263	3.082726	-0.352771
C	-4.623214	-0.651705	0.703101
C	-3.396179	-1.175283	-0.093272
C	-2.066525	-0.455537	0.194893
C	-4.290702	-0.539209	2.192874
C	-5.159204	0.689710	0.197836
C	-5.727414	-1.701829	0.533717
C	0.240584	-0.880274	-0.244992
C	-1.704201	2.033441	0.413290
C	0.745660	-0.300310	0.911853
C	1.114155	-1.228277	-1.269036
C	-2.283296	2.550500	-1.510755
C	2.998226	-0.421857	0.020715
C	2.109127	-0.076173	1.032535
C	2.470292	-1.006574	-1.131007
C	4.446836	-0.182363	0.160604
C	5.101285	-0.441179	1.364506
C	5.196859	0.306434	-0.908490
C	6.462218	-0.216863	1.496529
C	6.558565	0.527817	-0.778797
C	7.197106	0.267769	0.424690
H	-3.220084	-2.194927	0.275156
H	-1.909995	-0.425386	1.277397
H	-3.821975	-1.449388	2.576383
H	-3.629891	0.301908	2.414366
H	-5.200758	-0.378821	2.772770
H	-5.380645	0.661572	-0.868899
H	-4.483910	1.524978	0.383766
H	-6.093537	0.924576	0.711330
H	-5.984447	-1.844295	-0.514975
H	-6.631199	-1.394886	1.063032
H	-5.423938	-2.670943	0.936771
H	-3.451263	-0.443621	-1.886622
H	-1.363793	2.029035	1.437280
H	0.105457	-0.025458	1.739478
H	0.717949	-1.685984	-2.165725
H	-2.509020	3.135980	-2.387798
H	2.480694	0.398969	1.931675
H	3.134752	-1.311642	-1.929499
H	4.543985	-0.848053	2.199150
H	4.705224	0.539694	-1.844755
H	6.951957	-0.431373	2.437374
H	7.121091	0.913481	-1.618928
H	8.260186	0.441053	0.526446

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	1.393009
O1	H37	0.967454
O2	C8	1.394471
O2	C12	1.359153
N3	C8	1.446978
N3	C13	1.341420
N3	N4	1.338193
N4	C16	1.309955
N5	C16	1.347940
N5	C13	1.306700
C6	C7	1.553692
C6	C11	1.533202
C6	C9	1.530570
C6	C10	1.530350
C7	C8	1.539173
C7	H26	1.098373
C8	H27	1.094178
C9	H28	1.093257
C9	H29	1.092340
C9	H30	1.090965
C10	H33	1.091703
C10	H32	1.090075
C10	H31	1.089840
C11	H36	1.092581
C11	H35	1.091428
C11	H34	1.089090
C12	C15	1.390287
C12	C14	1.389155
C13	H38	1.079098
C14	C18	1.387027
C14	H39	1.081835
C15	C19	1.381055
C15	H40	1.081909
C16	H41	1.078398
C17	C20	1.474923
C17	C19	1.395375
C17	C18	1.390602
C18	H42	1.082716
C19	H43	1.082665
C20	C21	1.394514
C20	C22	1.394424
C21	C23	1.385600
C21	H44	1.082941
C22	C24	1.385667
C22	H45	1.082916
C23	C25	1.386999
C23	H46	1.082150
C24	C25	1.386990
C24	H47	1.082124
C25	H48	1.081906

Total SCF energy

	Value	Units
Total Energy	-1090.75536730	Eh
Nuclear Repulsion	2144.59288427	Eh
Electronic Energy	-3235.34825157	Eh
One Electron Energy	-5741.12140530	Eh
Two Electron Energy	2505.77315373	Eh
Potential Energy	-2176.78325022	Eh
Kinetic Energy	1086.02788292	Eh
Virial Ratio	2.00435300
Dispersion correction	-0.024764492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.86441	20.09945	0.23505
y	-3.65136	3.64257	-0.00879
z	9.21505	-8.24419	0.97086
μ [Debye]			2.53912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7553673	Eh
Final Single Point Energy	-1090.78013179
Nuclear Repulsion	2144.59288427	Eh
Dispersion correction	-0.024764492	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License