Spirotetramat_CONF18_water

Title:	Spirotetramat_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346830
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_CONF18_water
O	6.086832	0.505872	-0.047082
O	-0.025920	1.411095	-0.305625
O	0.192767	-3.312634	-0.170497
O	-1.494154	2.930722	0.015670
O	-1.203183	1.376126	1.620777
N	1.767005	-1.640819	-0.100435
C	1.832850	-0.193852	-0.159758
C	2.483244	0.404112	1.095966
C	2.570187	0.293838	-1.415308
C	3.976356	0.095157	1.154622
C	4.063399	-0.010768	-1.347177
C	4.675503	0.614865	-0.097822
C	0.371222	0.117914	-0.208324
C	-0.402683	-0.966897	-0.181639
C	0.512214	-2.130363	-0.143956
C	-1.868639	-1.024688	-0.228233
C	6.622053	-0.796273	0.055258
C	-2.607518	-1.571573	0.828544
C	-2.523133	-0.447230	-1.315669
C	-0.961375	1.868502	0.555144
C	-3.910343	-0.406883	-1.400447
C	-3.995748	-1.535031	0.734048
C	-1.949889	-2.144829	2.048090
C	-4.638121	-0.966786	-0.355283
C	-4.594747	0.216483	-2.579459
C	-2.586915	3.566969	0.718255
C	-3.883921	2.824291	0.512114
H	1.976669	0.025834	1.985844
H	2.338543	1.487687	1.079180
H	2.427214	1.373953	-1.503272
H	2.125513	-0.163701	-2.300752
H	4.402960	0.564360	2.044167
H	4.125209	-0.983682	1.263826
H	4.222262	-1.093671	-1.359047
H	4.548588	0.386906	-2.241418
H	4.496876	1.695234	-0.149844
H	2.586277	-2.228752	-0.142477
H	7.707103	-0.694826	0.065521
H	6.327048	-1.308624	0.975753
H	6.356172	-1.437341	-0.790538
H	-1.931978	-0.021347	-2.118739
H	-4.588524	-1.943075	1.544173
H	-1.596908	-3.162617	1.879089
H	-1.089983	-1.552924	2.365287
H	-2.650793	-2.182856	2.880873
H	-5.721287	-0.946062	-0.382758
H	-4.843088	-0.532735	-3.334096
H	-5.527209	0.700337	-2.289536
H	-3.962257	0.962061	-3.060111
H	-2.634173	4.562823	0.284178
H	-2.337546	3.669695	1.774319
H	-4.687636	3.393705	0.980013
H	-3.874649	1.833380	0.965508
H	-4.121107	2.724287	-0.547171

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	1.416440
O1	C17	1.411565
O2	C13	1.356284
O2	C20	1.351007
O3	C15	1.224955
O4	C20	1.305066
O4	C26	1.446569
O5	C20	1.198532
N6	C15	1.347608
N6	H37	1.009277
N6	C7	1.449679
C7	C9	1.535550
C7	C13	1.495297
C7	C8	1.535388
C8	H28	1.091602
C8	C10	1.525869
C8	H29	1.093323
C9	H30	1.093082
C9	C11	1.525486
C9	H31	1.091370
C10	C12	1.525621
C10	H32	1.092443
C10	H33	1.094521
C11	H34	1.094558
C11	C12	1.525443
C11	H35	1.092346
C12	H36	1.096271
C13	C14	1.332838
C14	C15	1.480577
C14	C16	1.467834
C16	C19	1.394395
C16	C18	1.400644
C17	H39	1.094003
C17	H38	1.089830
C17	H40	1.094089
C18	C22	1.391922
C18	C23	1.499464
C19	H41	1.084326
C19	C21	1.390384
C21	C24	1.391230
C21	C25	1.499021
C22	H42	1.083599
C22	C24	1.386430
C23	H44	1.091056
C23	H43	1.090435
C23	H45	1.089146
C24	H46	1.083713
C25	H49	1.089475
C25	H48	1.089796
C25	H47	1.092006
C26	C27	1.508738
C26	H51	1.089958
C26	H50	1.087374
C27	H52	1.090468
C27	H53	1.089751
C27	H54	1.090111

Solvation input


CPCM Dielectric	-0.05317191Eh
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	-1247.55049240	Eh
Nuclear Repulsion	2666.71984089	Eh
Electronic Energy	-3914.27033330	Eh
One Electron Energy	-7001.73375021	Eh
Two Electron Energy	3087.46341692	Eh
Potential Energy	-2489.63646908	Eh
Kinetic Energy	1242.08597667	Eh
Virial Ratio	2.00439947
Dispersion correction	-0.032144417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61930	-3.49811	0.12120
y	4.68027	-2.29794	2.38233
z	0.19963	-0.55262	-0.35298
μ [Debye]			6.12926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.5504924	Eh
Final Single Point Energy	-1247.58263682
CPCM Dielectric	-0.05317191	Eh
Nuclear Repulsion	2666.71984089	Eh
Dispersion correction	-0.032144417	Eh

Report data

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