Spirotetramat_CONF2_water

Title:	Spirotetramat_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346829
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H27NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Spirotetramat_CONF2_water
O	6.044701	-0.029220	0.420441
O	0.007270	1.317884	0.387024
O	0.054498	-3.388374	-0.100707
O	-1.372439	2.936925	0.188895
O	-1.178481	1.489012	-1.526888
N	1.688647	-1.776974	-0.009026
C	1.802215	-0.344975	0.188025
C	2.482007	-0.007708	1.523123
C	2.547292	0.336848	-0.966981
C	3.965284	-0.357140	1.507332
C	4.029938	-0.021919	-0.971316
C	4.680409	0.339021	0.360444
C	0.351333	0.020795	0.194659
C	-0.458613	-1.028735	0.050883
C	0.416012	-2.219767	-0.037357
C	-1.926549	-1.046676	0.056079
C	6.898279	0.781009	-0.355875
C	-2.654072	-1.482170	-1.059181
C	-2.592204	-0.552704	1.176953
C	-0.904982	1.886698	-0.430193
C	-3.980051	-0.485592	1.236370
C	-4.042441	-1.414610	-0.992450
C	-1.981656	-1.968466	-2.307829
C	-4.696732	-0.927894	0.129296
C	-4.676739	0.036213	2.456674
C	-2.439937	3.675114	-0.451118
C	-3.769393	2.979426	-0.290642
H	1.974008	-0.533808	2.333405
H	2.367032	1.062547	1.712515
H	2.438563	1.419577	-0.860630
H	2.084352	0.060509	-1.915877
H	4.408996	-0.058864	2.459589
H	4.101612	-1.440447	1.421128
H	4.165151	-1.091561	-1.163499
H	4.510325	0.509039	-1.795835
H	4.589529	1.428255	0.503597
H	2.478754	-2.401069	0.060603
H	6.779833	1.844195	-0.116744
H	7.924784	0.493424	-0.128946
H	6.744669	0.657527	-1.432513
H	-2.010259	-0.216330	2.027879
H	-4.625681	-1.736965	-1.846896
H	-1.568910	-2.970235	-2.183818
H	-2.689705	-2.012001	-3.134624
H	-1.159857	-1.316064	-2.608404
H	-5.779465	-0.883128	0.136015
H	-5.593833	0.564920	2.197573
H	-4.955110	-0.777526	3.129794
H	-4.040780	0.718156	3.020190
H	-2.192575	3.849451	-1.498369
H	-2.437732	4.634314	0.060738
H	-4.550220	3.627677	-0.689163
H	-3.996850	2.792440	0.759060
H	-3.816041	2.035693	-0.833498

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	C12	1.414388
O1	C17	1.409870
O2	C13	1.355663
O2	C20	1.350406
O3	C15	1.224887
O4	C20	1.305666
O4	C26	1.447098
O5	C20	1.198205
N6	C7	1.449948
N6	H37	1.009263
N6	C15	1.347764
C7	C13	1.496292
C7	C8	1.535693
C7	C9	1.534295
C8	C10	1.523963
C8	H28	1.091513
C8	H29	1.092948
C9	H30	1.093359
C9	H31	1.091366
C9	C11	1.525441
C10	H33	1.095249
C10	H32	1.092082
C10	C12	1.520328
C11	H34	1.095149
C11	H35	1.092025
C11	C12	1.525443
C12	H36	1.102353
C13	C14	1.333491
C14	C15	1.480308
C14	C16	1.468055
C16	C19	1.394082
C16	C18	1.400982
C17	H39	1.089915
C17	H40	1.094529
C17	H38	1.096165
C18	C22	1.391613
C18	C23	1.499249
C19	H41	1.084381
C19	C21	1.390739
C21	C24	1.390998
C21	C25	1.498932
C22	C24	1.386832
C22	H42	1.083586
C23	H45	1.091479
C23	H43	1.090541
C23	H44	1.089412
C24	H46	1.083679
C25	H47	1.089828
C25	H49	1.089514
C25	H48	1.092132
C26	C27	1.509035
C26	H50	1.090099
C26	H51	1.087229
C27	H53	1.090218
C27	H52	1.090293
C27	H54	1.089725

Solvation input


CPCM Dielectric	-0.05245432Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.55387794	Eh
Nuclear Repulsion	2657.05496570	Eh
Electronic Energy	-3904.60884363	Eh
One Electron Energy	-6982.65609462	Eh
Two Electron Energy	3078.04725099	Eh
Potential Energy	-2489.63643813	Eh
Kinetic Energy	1242.08256019	Eh
Virial Ratio	2.00440495
Dispersion correction	-0.031489534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74121	-4.29704	0.44416
y	9.58130	-6.06702	3.51428
z	-0.48098	0.78434	0.30336
μ [Debye]			9.03661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55387794	Eh
Final Single Point Energy	-1247.58536747
CPCM Dielectric	-0.05245432	Eh
Nuclear Repulsion	2657.0549657	Eh
Dispersion correction	-0.031489534	Eh

Report data

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