Spirotetramat_CONF25_octanol

Title:	Spirotetramat_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346849
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_CONF25_octanol
O	5.987542	-0.133514	-0.084394
O	0.095032	1.071683	1.257799
O	-0.171258	-2.864089	-1.374504
O	-1.284433	1.953359	-0.219525
O	-1.243508	2.698687	1.898921
N	1.543790	-1.505859	-0.680366
C	1.743265	-0.316168	0.117147
C	2.588098	-0.607028	1.366596
C	2.382193	0.817649	-0.696394
C	4.039112	-0.905991	1.011000
C	3.833534	0.507315	-1.046963
C	4.655476	0.229360	0.208391
C	0.319031	-0.005483	0.468044
C	-0.548087	-0.896882	-0.014642
C	0.253587	-1.887723	-0.778991
C	-2.007427	-0.964266	0.103457
C	6.812900	0.930900	-0.487461
C	-2.654101	-0.996247	1.343931
C	-2.757206	-0.991869	-1.076520
C	-0.880493	1.971416	1.020794
C	-4.142925	-1.019355	-1.066808
C	-4.049918	-1.030473	1.345793
C	-1.921038	-1.008801	2.654039
C	-4.781885	-1.036296	0.172958
C	-4.933662	-1.017730	-2.341505
C	-2.411982	2.789821	-0.562299
C	-2.658649	2.648314	-2.040260
H	2.149123	-1.443817	1.913938
H	2.551557	0.262765	2.027989
H	2.339482	1.739346	-0.109107
H	1.799874	0.990117	-1.603789
H	4.606643	-1.061584	1.931467
H	4.109551	-1.837829	0.439338
H	3.887294	-0.359309	-1.715040
H	4.245530	1.354113	-1.600717
H	4.649590	1.138659	0.832478
H	2.302831	-2.052521	-1.057988
H	6.537083	1.346813	-1.462582
H	6.812165	1.750718	0.241364
H	7.831360	0.548780	-0.565177
H	-2.238197	-0.968133	-2.027945
H	-4.571870	-1.060997	2.295448
H	-0.926937	-1.447663	2.573500
H	-1.805593	-0.003944	3.065973
H	-2.474830	-1.586175	3.394583
H	-5.864804	-1.060608	0.220053
H	-5.556950	-0.124732	-2.421024
H	-4.284980	-1.045749	-3.216519
H	-5.602864	-1.878110	-2.397772
H	-2.186068	3.824227	-0.299176
H	-3.277398	2.462601	0.017762
H	-3.490071	3.296314	-2.317695
H	-2.926869	1.627551	-2.312654
H	-1.790453	2.952344	-2.625255

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	1.411312
O1	C17	1.405936
O2	C13	1.354317
O2	C20	1.348087
O3	C15	1.220008
O4	C20	1.304563
O4	C26	1.445175
O5	C20	1.196583
N6	C7	1.446092
N6	H37	1.008752
N6	C15	1.349137
C7	C8	1.536055
C7	C13	1.499365
C7	C9	1.534803
C8	C10	1.523571
C8	H28	1.092016
C8	H29	1.093305
C9	H31	1.091882
C9	C11	1.524991
C9	H30	1.093735
C10	C12	1.520890
C10	H32	1.092502
C10	H33	1.095482
C11	C12	1.526028
C11	H35	1.092452
C11	H34	1.095561
C12	H36	1.102880
C13	C14	1.333968
C14	C15	1.486162
C14	C16	1.465661
C16	C19	1.398312
C16	C18	1.399280
C17	H39	1.096945
C17	H38	1.095408
C17	H40	1.090558
C18	C22	1.396238
C18	C23	1.501307
C19	H41	1.084040
C19	C21	1.386026
C21	C24	1.394839
C21	C25	1.500040
C22	H42	1.084071
C22	C24	1.382516
C23	H45	1.090161
C23	H43	1.089644
C23	H44	1.092133
C24	H46	1.084215
C25	H48	1.089598
C25	H49	1.091444
C25	H47	1.091905
C26	H50	1.090993
C26	C27	1.505071
C26	H51	1.092011
C27	H54	1.090146
C27	H53	1.089999
C27	H52	1.090017

Solvation input


CPCM Dielectric	-0.04289851Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.55959194	Eh
Nuclear Repulsion	2671.14415813	Eh
Electronic Energy	-3918.70375007	Eh
One Electron Energy	-7009.73211026	Eh
Two Electron Energy	3091.02836018	Eh
Potential Energy	-2489.63816952	Eh
Kinetic Energy	1242.07857757	Eh
Virial Ratio	2.00441278
Dispersion correction	-0.031871505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65729	-6.10565	0.55164
y	7.18223	-5.06972	2.11251
z	-6.59237	5.99917	-0.59320
μ [Debye]			5.75082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55959194	Eh
Final Single Point Energy	-1247.59146345
CPCM Dielectric	-0.04289851	Eh
Nuclear Repulsion	2671.14415813	Eh
Dispersion correction	-0.031871505	Eh

Report data

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