bitertanol_RR_CONF20_gas

Title:	bitertanol_RR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210670
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF20_gas
O	-3.836528	-0.679409	-1.554661
O	-1.072677	-0.837182	-0.801517
N	-2.157403	1.111635	-0.142951
N	-2.172080	1.945656	0.903469
N	-2.281151	3.097057	-1.015097
C	-4.446736	-1.084107	0.798177
C	-3.355845	-1.077004	-0.300174
C	-2.054668	-0.321860	0.043504
C	-5.097148	0.284901	1.019654
C	-5.527109	-2.080534	0.359870
C	-3.853347	-1.570667	2.123445
C	0.242654	-0.626228	-0.524237
C	-2.214458	1.817839	-1.284515
C	0.724027	0.158269	0.516321
C	1.139752	-1.272963	-1.369093
C	-2.255529	3.122647	0.332839
C	3.008034	-0.362694	-0.128226
C	2.094686	0.277256	0.701263
C	2.498847	-1.140769	-1.169481
C	4.461237	-0.218482	0.076363
C	5.321186	-0.053645	-1.009107
C	5.011277	-0.240355	1.357708
C	6.686919	0.083451	-0.820400
C	6.376521	-0.099315	1.548184
C	7.220724	0.062356	0.459611
H	-3.039553	-2.119305	-0.418690
H	-1.793980	-0.467456	1.095167
H	-5.574970	0.684445	0.120387
H	-5.892933	0.194256	1.760568
H	-4.395466	1.030301	1.389712
H	-5.116823	-3.085394	0.238887
H	-5.989248	-1.798671	-0.585877
H	-6.317018	-2.136372	1.110565
H	-3.205896	-0.828591	2.592973
H	-3.278651	-2.491245	1.996382
H	-4.651894	-1.784958	2.834867
H	-4.397742	0.093683	-1.443893
H	-2.181969	1.369309	-2.264244
H	0.067568	0.707936	1.176710
H	0.758980	-1.889203	-2.173072
H	-2.290872	4.033133	0.910061
H	2.452311	0.916308	1.498675
H	3.178547	-1.674424	-1.821759
H	4.913440	-0.005717	-2.011192
H	4.365708	-0.393531	2.213641
H	7.335151	0.217843	-1.676434
H	6.783327	-0.125268	2.550654
H	8.286908	0.171279	0.607702

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	1.401027
O1	H37	0.961718
O2	C8	1.394247
O2	C12	1.360692
N3	C8	1.449216
N3	C13	1.343558
N3	N4	1.338208
N4	C16	1.310683
N5	C16	1.348422
N5	C13	1.308982
C6	C7	1.548053
C6	C10	1.533684
C6	C9	1.531754
C6	C11	1.531400
C7	C8	1.543185
C7	H26	1.095663
C8	H27	1.093230
C9	H28	1.093906
C9	H29	1.091075
C9	H30	1.088541
C10	H31	1.092115
C10	H33	1.091154
C10	H32	1.089705
C11	H35	1.092650
C11	H34	1.091021
C11	H36	1.090743
C12	C15	1.391701
C12	C14	1.389214
C13	H38	1.078009
C14	C18	1.388189
C14	H39	1.081289
C15	C19	1.380022
C15	H40	1.082184
C16	H41	1.078619
C17	C20	1.474603
C17	C19	1.396024
C17	C18	1.389889
C18	H42	1.082658
C19	H43	1.082703
C20	C21	1.394607
C20	C22	1.394585
C21	C23	1.385508
C21	H44	1.082926
C22	C24	1.385664
C22	H45	1.082979
C23	C25	1.387019
C23	H46	1.082155
C24	C25	1.387014
C24	H47	1.082179
C25	H48	1.081917

Total SCF energy

	Value	Units
Total Energy	-1090.75571984	Eh
Nuclear Repulsion	2134.43355470	Eh
Electronic Energy	-3225.18927454	Eh
One Electron Energy	-5720.92276771	Eh
Two Electron Energy	2495.73349318	Eh
Potential Energy	-2176.77525668	Eh
Kinetic Energy	1086.01953684	Eh
Virial Ratio	2.00436105
Dispersion correction	-0.024385567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90119	18.54128	-0.35991
y	-8.81150	8.12124	-0.69025
z	8.98067	-8.34619	0.63448
μ [Debye]			2.55263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75571984	Eh
Nuclear Repulsion	2134.4335547	Eh
Dispersion correction	-0.024385567	Eh

Report data

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