Spirotetramat_CONF61_water

Title:	Spirotetramat_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346818
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_CONF61_water
O	5.955399	-0.042859	0.180657
O	-0.066900	1.046288	0.834872
O	0.011106	-3.146997	-1.380131
O	-1.231559	2.790237	1.218384
O	-1.437073	1.804107	-0.794684
N	1.622101	-1.672184	-0.671740
C	1.714922	-0.395506	0.003121
C	2.444547	-0.513269	1.349032
C	2.395722	0.665649	-0.872382
C	3.931153	-0.791650	1.163088
C	3.882300	0.376561	-1.050234
C	4.583455	0.278457	0.301349
C	0.258837	-0.098417	0.186889
C	-0.537638	-1.057891	-0.284961
C	0.357901	-2.096007	-0.855695
C	-1.999108	-1.176018	-0.287319
C	6.762472	1.020642	-0.271659
C	-2.742036	-1.164928	0.901590
C	-2.645177	-1.312677	-1.514672
C	-0.980976	1.885743	0.310186
C	-4.027760	-1.417054	-1.610282
C	-4.125974	-1.280452	0.799245
C	-2.104854	-1.036916	2.254043
C	-4.760566	-1.398934	-0.427565
C	-4.695466	-1.531259	-2.948296
C	-2.199515	3.810875	0.886746
C	-2.245400	4.780935	2.035718
H	1.978099	-1.297268	1.948674
H	2.320669	0.425360	1.894909
H	2.271252	1.642466	-0.397330
H	1.896955	0.715785	-1.841808
H	4.410280	-0.824306	2.143989
H	4.082762	-1.775001	0.705008
H	4.026525	-0.558837	-1.601078
H	4.319386	1.171159	-1.658584
H	4.478625	1.248153	0.814790
H	2.430379	-2.222535	-0.920414
H	6.560020	1.300302	-1.310271
H	6.642427	1.915734	0.349486
H	7.801682	0.698615	-0.207701
H	-2.052836	-1.315199	-2.422884
H	-4.720967	-1.282689	1.704836
H	-2.742581	-1.475766	3.020611
H	-1.135028	-1.531492	2.304792
H	-1.952385	0.007947	2.531579
H	-5.840107	-1.484870	-0.463496
H	-4.579011	-0.613734	-3.527773
H	-4.265370	-2.338669	-3.542109
H	-5.762906	-1.722966	-2.846885
H	-3.169211	3.337583	0.729372
H	-1.899900	4.308062	-0.035754
H	-1.284583	5.270467	2.188205
H	-2.544803	4.295894	2.963781
H	-2.980333	5.552854	1.811343

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	1.414228
O1	C17	1.409607
O2	C13	1.355115
O2	C20	1.347410
O3	C15	1.224696
O4	C20	1.306034
O4	C26	1.445207
O5	C20	1.198093
N6	C7	1.447052
N6	C15	1.345982
N6	H37	1.008979
C7	C8	1.535479
C7	C13	1.497403
C7	C9	1.534941
C8	C10	1.523834
C8	H28	1.091695
C8	H29	1.092864
C9	C11	1.524834
C9	H31	1.091361
C9	H30	1.093315
C10	C12	1.520928
C10	H32	1.092152
C10	H33	1.095355
C11	C12	1.525785
C11	H35	1.092026
C11	H34	1.095080
C12	H36	1.102235
C13	C14	1.333269
C14	C15	1.485063
C14	C16	1.466238
C16	C18	1.401988
C16	C19	1.393727
C17	H39	1.096094
C17	H40	1.089839
C17	H38	1.094491
C18	C23	1.500506
C18	C22	1.392517
C19	C21	1.389810
C19	H41	1.084308
C21	C25	1.499718
C21	C24	1.391457
C22	H42	1.083567
C22	C24	1.386293
C23	H45	1.091793
C23	H43	1.089455
C23	H44	1.089836
C24	H46	1.083552
C25	H49	1.089249
C25	H48	1.090645
C25	H47	1.091425
C26	H51	1.089941
C26	H50	1.090450
C26	C27	1.504413
C27	H54	1.089188
C27	H53	1.089132
C27	H52	1.089065

Solvation input


CPCM Dielectric	-0.05613992Eh
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	-1247.55439896	Eh
Nuclear Repulsion	2621.47152001	Eh
Electronic Energy	-3869.02591898	Eh
One Electron Energy	-6911.35044631	Eh
Two Electron Energy	3042.32452734	Eh
Potential Energy	-2489.64240558	Eh
Kinetic Energy	1242.08800662	Eh
Virial Ratio	2.00440097
Dispersion correction	-0.029011469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70425	-6.93377	0.77048
y	12.65023	-9.22211	3.42812
z	4.28745	-2.80121	1.48624
μ [Debye]			9.69707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55439896	Eh
Final Single Point Energy	-1247.58341043
CPCM Dielectric	-0.05613992	Eh
Nuclear Repulsion	2621.47152001	Eh
Dispersion correction	-0.029011469	Eh

Report data

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