Spirotetramat_CONF76_water

Title:	Spirotetramat_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346816
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_CONF76_water
O	5.780706	0.158468	0.353325
O	-0.395907	0.980644	0.848515
O	0.034041	-3.302430	-1.119664
O	-1.277360	2.923867	0.893773
O	-0.747839	2.040969	-1.111735
N	1.547036	-1.698393	-0.474126
C	1.557977	-0.364503	0.091819
C	2.253524	-0.340730	1.461521
C	2.229814	0.645083	-0.848396
C	3.752379	-0.584367	1.335674
C	3.729612	0.395096	-0.964898
C	4.394601	0.434370	0.407096
C	0.081409	-0.142620	0.235103
C	-0.644591	-1.187330	-0.154034
C	0.314253	-2.209051	-0.644729
C	-2.101451	-1.371406	-0.124383
C	6.549427	1.189493	-0.224588
C	-2.682688	-2.285570	0.761895
C	-2.901302	-0.617280	-0.980504
C	-0.808408	2.009068	0.086796
C	-4.285331	-0.740509	-0.987025
C	-4.069663	-2.410244	0.746262
C	-1.855945	-3.095520	1.715618
C	-4.858143	-1.655378	-0.107927
C	-5.130899	0.078193	-1.915882
C	-1.840434	4.119043	0.307149
C	-0.782237	5.117327	-0.090963
H	1.797912	-1.086761	2.115379
H	2.084647	0.636606	1.921021
H	2.068707	1.651576	-0.452923
H	1.759614	0.604905	-1.831749
H	4.205727	-0.524945	2.327480
H	3.943304	-1.595096	0.960072
H	3.923720	-0.574562	-1.436014
H	4.152124	1.153930	-1.626471
H	4.239518	1.438746	0.834360
H	2.386824	-2.174593	-0.768489
H	6.368359	1.308268	-1.297349
H	6.364022	2.155615	0.258959
H	7.600621	0.936136	-0.088708
H	-2.429932	0.076582	-1.665119
H	-4.542851	-3.107742	1.427214
H	-2.483195	-3.564242	2.473042
H	-1.314560	-3.893559	1.205072
H	-1.113713	-2.483651	2.231229
H	-5.934944	-1.776514	-0.085371
H	-5.957994	0.553140	-1.387179
H	-4.548195	0.862273	-2.398051
H	-5.567308	-0.539052	-2.703361
H	-2.474348	4.521248	1.093908
H	-2.479359	3.847414	-0.533644
H	-1.277575	6.029119	-0.425673
H	-0.158714	4.760710	-0.909632
H	-0.142247	5.378141	0.751500

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	1.414320
O1	C17	1.409939
O2	C20	1.344630
O2	C13	1.365953
O3	C15	1.224565
O4	C20	1.306899
O4	C26	1.445554
O5	C20	1.200484
N6	C7	1.449026
N6	C15	1.345225
N6	H37	1.009287
C7	C13	1.500005
C7	C8	1.536371
C7	C9	1.534481
C8	C10	1.523733
C8	H28	1.091639
C8	H29	1.093090
C9	C11	1.524946
C9	H30	1.093336
C9	H31	1.090727
C10	H33	1.095035
C10	H32	1.092124
C10	C12	1.520701
C11	H35	1.091799
C11	C12	1.525162
C11	H34	1.095383
C12	H36	1.102441
C13	C14	1.330384
C14	C16	1.468742
C14	C15	1.484613
C16	C19	1.393345
C16	C18	1.399650
C17	H40	1.089799
C17	H38	1.094399
C17	H39	1.096168
C18	C22	1.392655
C18	C23	1.499703
C19	C21	1.389519
C19	H41	1.082743
C21	C24	1.392089
C21	C25	1.499344
C22	H42	1.083562
C22	C24	1.386060
C23	H45	1.091397
C23	H44	1.091156
C23	H43	1.089419
C24	H46	1.083828
C25	H49	1.091589
C25	H47	1.090499
C25	H48	1.089409
C26	H50	1.087477
C26	C27	1.508259
C26	H51	1.090385
C27	H53	1.089117
C27	H52	1.090300
C27	H54	1.089658

Solvation input


CPCM Dielectric	-0.05238406Eh
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	-1247.55267939	Eh
Nuclear Repulsion	2621.56680630	Eh
Electronic Energy	-3869.11948569	Eh
One Electron Energy	-6911.37102210	Eh
Two Electron Energy	3042.25153641	Eh
Potential Energy	-2489.62490094	Eh
Kinetic Energy	1242.07222155	Eh
Virial Ratio	2.00441235
Dispersion correction	-0.029093124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79564	-9.23580	0.55984
y	13.75706	-10.28542	3.47165
z	0.49963	0.52796	1.02760
μ [Debye]			9.31204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55267939	Eh
Final Single Point Energy	-1247.58177251
CPCM Dielectric	-0.05238406	Eh
Nuclear Repulsion	2621.5668063	Eh
Dispersion correction	-0.029093124	Eh

Report data

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