bitertanol_RR_CONF21_gas

Title:	bitertanol_RR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210669
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF21_gas
O	-3.813261	-0.830538	-1.499723
O	-1.081874	-0.944877	-0.676968
N	-2.122303	1.097718	-0.283100
N	-2.128118	2.054374	0.652654
N	-2.175355	2.963690	-1.393982
C	-4.493367	-0.880924	0.868599
C	-3.376839	-1.062471	-0.188443
C	-2.060577	-0.304104	0.081032
C	-3.951921	-1.203748	2.263887
C	-5.093643	0.528024	0.886713
C	-5.603010	-1.886606	0.538863
C	0.234970	-0.712836	-0.425005
C	-2.140953	1.659700	-1.503301
C	0.721512	0.184877	0.517320
C	1.128012	-1.459447	-1.187622
C	-2.167790	3.154061	-0.059136
C	3.002000	-0.424355	-0.058267
C	2.092474	0.315459	0.688513
C	2.488208	-1.314456	-1.002807
C	4.455546	-0.270289	0.137139
C	4.994924	-0.146452	1.417399
C	5.326032	-0.242848	-0.951973
C	6.359639	0.003352	1.603352
C	6.691657	-0.097211	-0.767234
C	7.214509	0.027746	0.511333
H	-3.092456	-2.120189	-0.150853
H	-1.819693	-0.324256	1.147296
H	-3.274617	-0.435802	2.640031
H	-4.774646	-1.272091	2.976675
H	-3.426530	-2.161496	2.284386
H	-5.517438	0.828089	-0.076137
H	-4.374997	1.287225	1.190414
H	-5.921686	0.563190	1.596566
H	-6.407292	-1.812351	1.272443
H	-5.232030	-2.913365	0.560994
H	-6.037715	-1.715805	-0.445675
H	-4.352799	-0.034630	-1.513544
H	-2.105925	1.093840	-2.420223
H	0.068518	0.811964	1.108380
H	0.743340	-2.162468	-1.914863
H	-2.186609	4.128948	0.402038
H	2.454661	1.041171	1.405662
H	3.164701	-1.924801	-1.587730
H	4.340488	-0.192689	2.278973
H	4.927830	-0.309882	-1.956824
H	6.757339	0.091652	2.605924
H	7.348979	-0.071043	-1.626504
H	8.280510	0.143201	0.655802

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	1.401325
O1	H37	0.961645
O2	C8	1.393920
O2	C12	1.360664
N3	C8	1.449658
N3	C13	1.343526
N3	N4	1.338230
N4	C16	1.310546
N5	C16	1.348374
N5	C13	1.309016
C6	C7	1.548203
C6	C11	1.533437
C6	C10	1.531598
C6	C9	1.531081
C7	C8	1.542817
C7	H26	1.095926
C8	H27	1.093321
C9	H30	1.092583
C9	H28	1.090856
C9	H29	1.090694
C10	H31	1.093948
C10	H33	1.091230
C10	H32	1.088610
C11	H35	1.091948
C11	H34	1.091111
C11	H36	1.089705
C12	C15	1.391595
C12	C14	1.389456
C13	H38	1.078040
C14	C18	1.387766
C14	H39	1.081199
C15	C19	1.380330
C15	H40	1.082169
C16	H41	1.078629
C17	C20	1.474692
C17	C19	1.395857
C17	C18	1.390051
C18	H42	1.082654
C19	H43	1.082727
C20	C21	1.394751
C20	C22	1.394512
C21	C23	1.385448
C21	H44	1.082928
C22	C24	1.385738
C22	H45	1.082951
C23	C25	1.387048
C23	H46	1.082180
C24	C25	1.386983
C24	H47	1.082175
C25	H48	1.081924

Total SCF energy

	Value	Units
Total Energy	-1090.75578418	Eh
Nuclear Repulsion	2135.77294639	Eh
Electronic Energy	-3226.52873057	Eh
One Electron Energy	-5723.60488109	Eh
Two Electron Energy	2497.07615052	Eh
Potential Energy	-2176.77590185	Eh
Kinetic Energy	1086.02011768	Eh
Virial Ratio	2.00436057
Dispersion correction	-0.024433505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.35317	18.96066	-0.39251
y	-6.99939	6.41972	-0.57967
z	9.63348	-8.93442	0.69905
μ [Debye]			2.51465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75578418	Eh
Nuclear Repulsion	2135.77294639	Eh
Dispersion correction	-0.024433505	Eh

Report data

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