Spirotetramat_CONF6_water

Title:	Spirotetramat_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346819
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_CONF6_water
O	5.257913	0.416224	-0.328995
O	0.308720	1.022145	-0.343783
O	-0.180496	-3.669932	-0.027285
O	-0.889808	2.770029	-0.071575
O	-0.834672	1.247771	1.589606
N	1.627867	-2.255477	0.017277
C	1.928520	-0.844527	-0.126984
C	2.708387	-0.330778	1.096006
C	2.721845	-0.604808	-1.423440
C	3.260455	1.079855	0.927319
C	3.273339	0.810970	-1.554279
C	4.093795	1.225399	-0.342572
C	0.526885	-0.308069	-0.185590
C	-0.405294	-1.259585	-0.116139
C	0.315010	-2.549617	-0.031019
C	-1.863107	-1.099090	-0.175624
C	6.222068	0.794116	0.625714
C	-2.679851	-1.495790	0.891459
C	-2.422251	-0.478777	-1.292314
C	-0.530224	1.653612	0.503777
C	-3.789762	-0.248293	-1.395360
C	-4.048160	-1.268291	0.779219
C	-2.117040	-2.110152	2.138422
C	-4.596635	-0.658504	-0.339041
C	-4.372631	0.413070	-2.608269
C	-1.869940	3.588687	0.604589
C	-3.266668	3.042136	0.427285
H	3.537469	-1.024137	1.259748
H	2.075009	-0.391259	1.983486
H	2.094280	-0.851820	-2.282092
H	3.549491	-1.318248	-1.431030
H	2.457630	1.818861	0.891600
H	3.848183	1.337267	1.811071
H	3.885197	0.873181	-2.457075
H	2.466154	1.533023	-1.686685
H	4.389544	2.278919	-0.451315
H	2.351936	-2.955781	-0.054244
H	5.919350	0.571824	1.654156
H	7.132135	0.231552	0.417001
H	6.459542	1.862885	0.566373
H	-1.771534	-0.173591	-2.104292
H	-4.698051	-1.558658	1.596187
H	-1.896701	-3.170484	2.003973
H	-1.190503	-1.624395	2.449631
H	-2.826126	-2.031672	2.962250
H	-5.666099	-0.488854	-0.382692
H	-4.667375	-0.324807	-3.357629
H	-5.262721	0.989932	-2.358400
H	-3.656340	1.084362	-3.081188
H	-1.770336	4.563265	0.132602
H	-1.603712	3.694325	1.656716
H	-3.523467	2.941120	-0.627631
H	-3.973322	3.740675	0.875621
H	-3.402762	2.077420	0.915782

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	1.417787
O1	C17	1.408498
O2	C13	1.357236
O2	C20	1.349420
O3	C15	1.225009
O4	C20	1.306414
O4	C26	1.445011
O5	C20	1.198507
N6	C15	1.346271
N6	H37	1.009860
N6	C7	1.449822
C7	C13	1.501933
C7	C9	1.538710
C7	C8	1.538777
C8	H28	1.093131
C8	H29	1.091992
C8	C10	1.524178
C9	H31	1.092727
C9	H30	1.091850
C9	C11	1.525022
C10	H33	1.092109
C10	H32	1.091757
C10	C12	1.525864
C11	H34	1.092374
C11	H35	1.091073
C11	C12	1.520899
C12	H36	1.099635
C13	C14	1.333853
C14	C15	1.479955
C14	C16	1.467827
C16	C19	1.394427
C16	C18	1.401109
C17	H40	1.096441
C17	H38	1.094872
C17	H39	1.090074
C18	C22	1.391626
C18	C23	1.499705
C19	H41	1.084380
C19	C21	1.390621
C21	C24	1.391088
C21	C25	1.499428
C22	H42	1.083563
C22	C24	1.386784
C23	H44	1.091459
C23	H43	1.091297
C23	H45	1.089796
C24	H46	1.083716
C25	H48	1.089708
C25	H49	1.089660
C25	H47	1.092189
C26	C27	1.510299
C26	H51	1.090416
C26	H50	1.087426
C27	H54	1.089875
C27	H53	1.090102
C27	H52	1.090412

Solvation input


CPCM Dielectric	-0.05028823Eh
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	-1247.55050070	Eh
Nuclear Repulsion	2706.15675311	Eh
Electronic Energy	-3953.70725381	Eh
One Electron Energy	-7081.25292690	Eh
Two Electron Energy	3127.54567309	Eh
Potential Energy	-2489.63155311	Eh
Kinetic Energy	1242.08105241	Eh
Virial Ratio	2.00440346
Dispersion correction	-0.032834876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87554	-2.91447	0.96107
y	12.64930	-9.19028	3.45902
z	1.19461	-1.28472	-0.09010
μ [Debye]			9.12807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.5505007	Eh
Final Single Point Energy	-1247.58333558
CPCM Dielectric	-0.05028823	Eh
Nuclear Repulsion	2706.15675311	Eh
Dispersion correction	-0.032834876	Eh

Report data

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