bitertanol_RS_CONF7_gas

Title:	bitertanol_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210488
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_RS_CONF7_gas
O	3.964970	0.326902	1.350421
O	1.364407	0.443402	0.586634
N	2.230839	-1.658628	0.053356
N	2.130498	-2.548914	-0.941364
N	2.318896	-3.594527	1.031067
C	3.928709	1.709888	-0.692117
C	3.653905	0.343170	-0.016362
C	2.251197	-0.240432	-0.243084
C	3.616653	1.621706	-2.188433
C	3.131307	2.865567	-0.081276
C	5.424417	2.002623	-0.525316
C	0.019787	0.351049	0.385118
C	2.348162	-2.301278	1.226301
C	-0.585934	-0.476441	-0.551180
C	-0.762915	1.166652	1.195305
C	2.189712	-3.693832	-0.307834
C	-2.771940	0.333646	0.135092
C	-1.969141	-0.472275	-0.664591
C	-2.137755	1.153791	1.068973
C	-4.241230	0.314960	0.008524
C	-4.851477	0.283777	-1.244881
C	-5.054841	0.323220	1.141064
C	-6.231892	0.258708	-1.362635
C	-6.435343	0.300932	1.024591
C	-7.029821	0.267517	-0.228141
H	4.339383	-0.372129	-0.484581
H	1.974019	-0.167716	-1.298267
H	3.987142	2.509575	-2.702696
H	4.094077	0.755964	-2.653417
H	2.546139	1.565236	-2.393249
H	3.311034	2.976111	0.990535
H	2.057818	2.770282	-0.236536
H	3.441852	3.805411	-0.540654
H	5.711385	2.070955	0.523188
H	5.681664	2.948431	-1.004643
H	6.037025	1.224676	-0.985645
H	3.374385	0.935600	1.804224
H	2.446715	-1.801213	2.174995
H	-0.018279	-1.151224	-1.177432
H	-0.284897	1.817262	1.916174
H	2.132706	-4.635986	-0.829960
H	-2.429185	-1.144938	-1.377200
H	-2.728714	1.812745	1.692541
H	-4.239079	0.303543	-2.137864
H	-4.601702	0.319597	2.124673
H	-6.685820	0.240829	-2.344812
H	-7.048529	0.298886	1.916258
H	-8.107681	0.247830	-0.319637

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	1.401828
O1	H37	0.961895
O2	C8	1.393721
O2	C12	1.362770
N3	C8	1.448990
N3	C13	1.342596
N3	N4	1.338710
N4	C16	1.309849
N5	C16	1.348779
N5	C13	1.308230
C6	C7	1.549219
C6	C11	1.533186
C6	C10	1.531199
C6	C9	1.531051
C7	C8	1.536094
C7	H26	1.095793
C8	H27	1.093401
C9	H29	1.092544
C9	H30	1.091393
C9	H28	1.090889
C10	H31	1.092383
C10	H33	1.091225
C10	H32	1.088836
C11	H36	1.091967
C11	H35	1.091093
C11	H34	1.089211
C12	C15	1.390767
C12	C14	1.388629
C13	H38	1.076939
C14	C18	1.387855
C14	H39	1.081553
C15	C19	1.380692
C15	H40	1.082334
C16	H41	1.078666
C17	C20	1.474850
C17	C19	1.395336
C17	C18	1.390499
C18	H42	1.082556
C19	H43	1.082723
C20	C22	1.394517
C20	C21	1.394417
C21	C23	1.385655
C21	H44	1.082978
C22	C24	1.385586
C22	H45	1.082975
C23	C25	1.387027
C23	H46	1.082147
C24	C25	1.387032
C24	H47	1.082160
C25	H48	1.081916

Total SCF energy

	Value	Units
Total Energy	-1090.75901277	Eh
Nuclear Repulsion	2137.53214020	Eh
Electronic Energy	-3228.29115297	Eh
One Electron Energy	-5727.01200802	Eh
Two Electron Energy	2498.72085505	Eh
Potential Energy	-2176.77982831	Eh
Kinetic Energy	1086.02081554	Eh
Virial Ratio	2.00436290
Dispersion correction	-0.024237255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.68842	-13.96930	-0.28088
y	16.61568	-15.22399	1.39169
z	-7.02205	6.65912	-0.36293
μ [Debye]			3.72476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75901277	Eh
Final Single Point Energy	-1090.78325003
Nuclear Repulsion	2137.5321402	Eh
Dispersion correction	-0.024237255	Eh

Report data

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