Spirotetramat_CONF24_octanol

Title:	Spirotetramat_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346850
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_CONF24_octanol
O	5.958676	0.088201	-0.456842
O	0.108382	1.119548	1.209915
O	-0.161710	-2.825058	-1.410069
O	-1.337602	1.977433	-0.215949
O	-1.243618	2.713802	1.904024
N	1.546324	-1.434833	-0.765679
C	1.745752	-0.237868	0.020754
C	2.636396	-0.503952	1.243391
C	2.337685	0.903263	-0.817697
C	4.079655	-0.787087	0.840663
C	3.781017	0.615926	-1.213944
C	4.651687	0.354815	0.005488
C	0.326359	0.046623	0.412729
C	-0.537393	-0.861343	-0.045126
C	0.261219	-1.838970	-0.829723
C	-1.991961	-0.960766	0.108804
C	6.958089	0.164991	0.528816
C	-2.608243	-1.011735	1.364144
C	-2.769030	-1.005587	-1.053087
C	-0.894129	1.998668	1.010543
C	-4.153055	-1.070025	-1.010423
C	-4.002210	-1.082764	1.399331
C	-1.843601	-1.005338	2.655991
C	-4.761705	-1.105155	0.244209
C	-4.973901	-1.089386	-2.265895
C	-2.491288	2.793708	-0.518121
C	-2.790389	2.645537	-1.985872
H	2.229635	-1.341256	1.814146
H	2.609635	0.371699	1.897604
H	2.297531	1.826728	-0.233308
H	1.723484	1.060568	-1.706665
H	4.667744	-0.936939	1.748985
H	4.145068	-1.720185	0.270582
H	3.824251	-0.247812	-1.886531
H	4.174230	1.467853	-1.773585
H	4.659149	1.265965	0.626994
H	2.303797	-1.965708	-1.168133
H	7.923333	0.076874	0.029167
H	6.937588	1.123477	1.062095
H	6.893848	-0.635931	1.273415
H	-2.274114	-0.967174	-2.016974
H	-4.500324	-1.128772	2.361176
H	-0.838826	-1.413221	2.549830
H	-1.749157	0.001609	3.068144
H	-2.361171	-1.601457	3.407717
H	-5.842157	-1.159637	0.317193
H	-5.612295	-0.206379	-2.336808
H	-4.345707	-1.113843	-3.155947
H	-5.631507	-1.959900	-2.300477
H	-2.274158	3.832343	-0.264029
H	-3.329461	2.452877	0.093495
H	-1.955854	2.975299	-2.604190
H	-3.650726	3.268524	-2.229032
H	-3.039290	1.617447	-2.249343

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	1.411755
O1	C17	1.405790
O2	C13	1.354322
O2	C20	1.348195
O3	C15	1.219852
O4	C20	1.304378
O4	C26	1.445200
O5	C20	1.196607
N6	C7	1.446020
N6	C15	1.348675
N6	H37	1.008743
C7	C8	1.535867
C7	C13	1.499752
C7	C9	1.534785
C8	C10	1.524910
C8	H28	1.091922
C8	H29	1.093378
C9	C11	1.524067
C9	H31	1.091903
C9	H30	1.093577
C10	H33	1.095419
C10	H32	1.092407
C10	C12	1.526001
C11	C12	1.520940
C11	H35	1.092517
C11	H34	1.095576
C12	H36	1.102960
C13	C14	1.334204
C14	C15	1.486314
C14	C16	1.466065
C16	C19	1.398512
C16	C18	1.399386
C17	H38	1.090463
C17	H39	1.097042
C17	H40	1.095459
C18	C22	1.396219
C18	C23	1.501195
C19	H41	1.084203
C19	C21	1.386181
C21	C24	1.394916
C21	C25	1.500124
C22	H42	1.084149
C22	C24	1.382621
C23	H45	1.090105
C23	H43	1.089592
C23	H44	1.092123
C24	H46	1.084284
C25	H48	1.089687
C25	H49	1.091529
C25	H47	1.091914
C26	H50	1.091087
C26	C27	1.505227
C26	H51	1.092142
C27	H52	1.089729
C27	H54	1.090109
C27	H53	1.089688

Solvation input


CPCM Dielectric	-0.04279024Eh
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	-1247.55959177	Eh
Nuclear Repulsion	2669.55520982	Eh
Electronic Energy	-3917.11480160	Eh
One Electron Energy	-7006.58283981	Eh
Two Electron Energy	3089.46803821	Eh
Potential Energy	-2489.63376912	Eh
Kinetic Energy	1242.07417734	Eh
Virial Ratio	2.00441633
Dispersion correction	-0.031826368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.79164	-6.19752	0.59413
y	4.83873	-3.20728	1.63145
z	-3.41978	3.52133	0.10154
μ [Debye]			4.42077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55959177	Eh
Final Single Point Energy	-1247.59141814
CPCM Dielectric	-0.04279024	Eh
Nuclear Repulsion	2669.55520982	Eh
Dispersion correction	-0.031826368	Eh

Report data

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