bitertanol_RR_CONF57_gas

Title:	bitertanol_RR_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210647
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_CONF57_gas
O	-4.433577	0.503563	-0.217292
O	-1.255094	-1.124094	-0.296643
N	-1.875347	1.053047	-0.850500
N	-2.388431	1.067544	-2.087597
N	-1.039419	2.830827	-1.782578
C	-4.012786	-1.298005	1.272140
C	-3.553090	-0.560974	-0.006786
C	-2.092837	-0.053969	0.051520
C	-3.082450	-2.460516	1.625622
C	-4.101040	-0.342982	2.465681
C	-5.405783	-1.873991	0.992955
C	0.087293	-0.894610	-0.171141
C	-1.064169	2.109267	-0.692724
C	0.848362	-0.707605	-1.314824
C	0.692075	-0.859021	1.077974
C	-1.865925	2.152729	-2.604558
C	2.840771	-0.455013	0.037722
C	2.212691	-0.497188	-1.205956
C	2.055640	-0.638529	1.175292
C	4.294738	-0.229888	0.147588
C	5.062901	-0.960684	1.053301
C	4.934122	0.715933	-0.652977
C	6.428664	-0.751689	1.156866
C	6.300288	0.923981	-0.551747
C	7.053137	0.191328	0.354093
H	-3.587478	-1.281086	-0.838007
H	-1.845938	0.331976	1.047972
H	-2.926593	-3.133703	0.781872
H	-2.101999	-2.133844	1.971970
H	-3.525045	-3.043637	2.435059
H	-4.482968	-0.875452	3.338619
H	-4.768005	0.495203	2.270876
H	-3.126874	0.061653	2.750556
H	-6.129013	-1.095870	0.755562
H	-5.771369	-2.417009	1.866199
H	-5.381309	-2.578649	0.158657
H	-4.322494	0.805918	-1.125251
H	-0.520454	2.302856	0.219315
H	0.369620	-0.739836	-2.284993
H	0.103369	-1.010473	1.974785
H	-2.094071	2.471015	-3.609808
H	2.801251	-0.381378	-2.107105
H	2.513762	-0.591878	2.155147
H	4.591298	-1.720209	1.664385
H	4.353034	1.312454	-1.345457
H	7.008336	-1.334657	1.860523
H	6.776756	1.667200	-1.177489
H	8.119789	0.353865	0.433366

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	1.397429
O1	H37	0.963404
O2	C8	1.402925
O2	C12	1.367632
N3	C8	1.444447
N3	C13	1.341083
N3	N4	1.339356
N4	C16	1.310682
N5	C16	1.348547
N5	C13	1.307304
C6	C7	1.546023
C6	C11	1.533018
C6	C10	1.531143
C6	C9	1.530329
C7	C8	1.546865
C7	H26	1.100305
C8	H27	1.096736
C9	H30	1.091379
C9	H28	1.090590
C9	H29	1.089934
C10	H33	1.092649
C10	H31	1.091519
C10	H32	1.088736
C11	H36	1.092335
C11	H35	1.091365
C11	H34	1.088526
C12	C15	1.388278
C12	C14	1.386437
C13	H38	1.079314
C14	C18	1.384746
C14	H39	1.082340
C15	C19	1.384701
C15	H40	1.083412
C16	H41	1.078835
C17	C20	1.475389
C17	C19	1.394337
C17	C18	1.393915
C18	H42	1.082536
C19	H43	1.082667
C20	C21	1.394437
C20	C22	1.394379
C21	C23	1.385537
C21	H44	1.082918
C22	C24	1.385619
C22	H45	1.083065
C23	C25	1.386972
C23	H46	1.082130
C24	C25	1.387122
C24	H47	1.082104
C25	H48	1.081873

Total SCF energy

	Value	Units
Total Energy	-1090.75678635	Eh
Nuclear Repulsion	2154.39936628	Eh
Electronic Energy	-3245.15615263	Eh
One Electron Energy	-5760.97565452	Eh
Two Electron Energy	2515.81950189	Eh
Potential Energy	-2176.78548310	Eh
Kinetic Energy	1086.02869676	Eh
Virial Ratio	2.00435356
Dispersion correction	-0.024896416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27597	15.88947	0.61349
y	-9.74440	9.34313	-0.40126
z	13.01864	-12.45758	0.56106
μ [Debye]			2.34642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75678635	Eh
Final Single Point Energy	-1090.78168276
Nuclear Repulsion	2154.39936628	Eh
Dispersion correction	-0.024896416	Eh

Report data

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