bitertanol_RR_CONF59_gas

Title:	bitertanol_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210645
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF59_gas
O	-3.647721	-1.104460	-1.599345
O	-1.067961	-1.143250	-0.581405
N	-2.041346	0.926719	-0.127930
N	-2.409833	1.408594	-1.320680
N	-1.802633	3.081561	0.034620
C	-4.620401	-0.745415	0.629043
C	-3.396931	-1.166380	-0.230193
C	-2.065100	-0.493613	0.146248
C	-4.291241	-0.847603	2.120616
C	-5.137643	0.660595	0.317176
C	-5.736976	-1.747400	0.312920
C	0.240503	-0.860631	-0.345388
C	-1.675703	1.944486	0.665638
C	0.749089	-0.440584	0.877232
C	1.108749	-1.057416	-1.413108
C	-2.253519	2.701267	-1.177719
C	2.995239	-0.418928	-0.036240
C	2.111355	-0.222518	1.019303
C	2.464291	-0.845683	-1.253951
C	4.442909	-0.190997	0.127796
C	4.918677	0.923837	0.816941
C	5.369768	-1.088391	-0.401480
C	6.279313	1.133669	0.974875
C	6.730502	-0.878436	-0.246004
C	7.191008	0.233270	0.443902
H	-3.224264	-2.225588	0.003394
H	-1.912200	-0.594852	1.224656
H	-5.200501	-0.750304	2.715648
H	-3.842240	-1.811408	2.374989
H	-3.615017	-0.059096	2.458679
H	-6.075825	0.830060	0.848785
H	-5.345737	0.790331	-0.744677
H	-4.455569	1.451481	0.629302
H	-5.997186	-1.734243	-0.744464
H	-6.636129	-1.510017	0.884167
H	-5.443931	-2.767659	0.571357
H	-3.450811	-0.212397	-1.917180
H	-1.331927	1.809298	1.679515
H	0.114579	-0.309238	1.743855
H	0.706852	-1.372473	-2.366950
H	-2.472530	3.393208	-1.975362
H	2.492661	0.079269	1.986706
H	3.120307	-0.985380	-2.103921
H	4.216632	1.648790	1.209907
H	5.020747	-1.973618	-0.918562
H	6.628501	2.009507	1.505919
H	7.433224	-1.591137	-0.657391
H	8.253385	0.397168	0.566406

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	1.393308
O1	H37	0.967248
O2	C8	1.394917
O2	C12	1.359285
N3	C8	1.446748
N3	C13	1.341378
N3	N4	1.338148
N4	C16	1.309914
N5	C16	1.348216
N5	C13	1.306612
C6	C7	1.553183
C6	C11	1.533182
C6	C9	1.530875
C6	C10	1.530250
C7	C8	1.538862
C7	H26	1.098316
C8	H27	1.093888
C9	H29	1.093265
C9	H30	1.092387
C9	H28	1.091001
C10	H31	1.091564
C10	H33	1.090022
C10	H32	1.089801
C11	H36	1.092517
C11	H35	1.091398
C11	H34	1.089010
C12	C15	1.390180
C12	C14	1.389208
C13	H38	1.079076
C14	C18	1.386905
C14	H39	1.082077
C15	C19	1.381179
C15	H40	1.081941
C16	H41	1.078417
C17	C20	1.474655
C17	C19	1.395294
C17	C18	1.390683
C18	H42	1.082746
C19	H43	1.082738
C20	C22	1.394459
C20	C21	1.394321
C21	C23	1.385750
C21	H44	1.082980
C22	C24	1.385587
C22	H45	1.082966
C23	C25	1.387025
C23	H46	1.082142
C24	C25	1.387057
C24	H47	1.082128
C25	H48	1.081903

Total SCF energy

	Value	Units
Total Energy	-1090.75547494	Eh
Nuclear Repulsion	2145.82122349	Eh
Electronic Energy	-3236.57669844	Eh
One Electron Energy	-5743.58433108	Eh
Two Electron Energy	2507.00763265	Eh
Potential Energy	-2176.78481998	Eh
Kinetic Energy	1086.02934504	Eh
Virial Ratio	2.00435175
Dispersion correction	-0.024808882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88769	20.12194	0.23426
y	-4.73334	4.60170	-0.13164
z	8.72857	-7.76312	0.96545
μ [Debye]			2.54726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75547494	Eh
Nuclear Repulsion	2145.82122349	Eh
Dispersion correction	-0.024808882	Eh

Report data

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