Spirotetramat_CONF58_octanol

Title:	Spirotetramat_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346843
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_CONF58_octanol
O	5.974309	0.122654	-0.223666
O	-0.084400	1.109316	0.815637
O	0.021006	-3.221703	-1.070400
O	-1.291072	2.862256	0.969956
O	-0.858754	2.044466	-1.083818
N	1.641860	-1.665267	-0.582846
C	1.745867	-0.331943	-0.026503
C	2.540014	-0.326321	1.287284
C	2.370884	0.653960	-1.024007
C	4.020875	-0.607292	1.054724
C	3.852063	0.369982	-1.243830
C	4.619878	0.391884	0.068523
C	0.292920	-0.043161	0.199632
C	-0.504303	-1.040325	-0.170272
C	0.376423	-2.125493	-0.670714
C	-1.970325	-1.129598	-0.086842
C	6.872464	0.448520	0.807689
C	-2.575410	-1.733250	1.020343
C	-2.748783	-0.593493	-1.108531
C	-0.777960	2.021697	0.110811
C	-4.138413	-0.618709	-1.058469
C	-3.966312	-1.764801	1.062596
C	-1.754767	-2.316268	2.131357
C	-4.735121	-1.215034	0.048157
C	-4.963789	-0.029772	-2.164142
C	-2.203964	3.859855	0.465326
C	-3.578714	3.279307	0.237026
H	2.114763	-1.061698	1.973763
H	2.429160	0.653757	1.759474
H	2.251644	1.669322	-0.635161
H	1.829350	0.606712	-1.970581
H	4.535922	-0.561294	2.017054
H	4.164909	-1.623868	0.672432
H	3.983641	-0.603314	-1.728866
H	4.261369	1.118197	-1.926600
H	4.531609	1.401044	0.504689
H	2.443149	-2.224818	-0.832787
H	6.768215	1.491912	1.129826
H	6.764830	-0.189202	1.691785
H	7.883387	0.313309	0.421542
H	-2.258429	-0.142358	-1.962529
H	-4.459022	-2.221565	1.912881
H	-1.107147	-1.567749	2.592513
H	-2.390457	-2.729159	2.914110
H	-1.108772	-3.121507	1.775216
H	-5.816055	-1.248449	0.123709
H	-5.354924	-0.806946	-2.824635
H	-5.822079	0.518309	-1.774219
H	-4.381253	0.655088	-2.779820
H	-1.798657	4.315787	-0.438535
H	-2.225565	4.619061	1.244510
H	-3.969618	2.816480	1.143598
H	-3.590082	2.539510	-0.563821
H	-4.258665	4.083183	-0.047501

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	1.411504
O1	C17	1.405903
O2	C13	1.360160
O2	C20	1.345453
O3	C15	1.219732
O4	C26	1.443339
O4	C20	1.306887
O5	C20	1.197574
N6	C7	1.448478
N6	C15	1.349392
N6	H37	1.008777
C7	C13	1.498528
C7	C8	1.535167
C7	C9	1.535469
C8	C10	1.525116
C8	H28	1.092186
C8	H29	1.093529
C9	C11	1.524092
C9	H30	1.093791
C9	H31	1.091556
C10	H33	1.095591
C10	H32	1.092460
C10	C12	1.526352
C11	H35	1.092489
C11	C12	1.520622
C11	H34	1.095389
C12	H36	1.102922
C13	C14	1.329184
C14	C15	1.484490
C14	C16	1.471105
C16	C18	1.398707
C16	C19	1.391853
C17	H40	1.090576
C17	H38	1.096953
C17	H39	1.095400
C18	C23	1.499239
C18	C22	1.391901
C19	H41	1.083182
C19	C21	1.390760
C21	C24	1.391505
C21	C25	1.500202
C22	H42	1.083689
C22	C24	1.386506
C23	H43	1.091951
C23	H45	1.092042
C23	H44	1.089625
C24	H46	1.084086
C25	H48	1.090456
C25	H49	1.089698
C25	H47	1.092354
C26	C27	1.509667
C26	H51	1.088112
C26	H50	1.090464
C27	H54	1.090645
C27	H52	1.090361
C27	H53	1.090314

Solvation input


CPCM Dielectric	-0.04222597Eh
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	-1247.55978631	Eh
Nuclear Repulsion	2642.74686132	Eh
Electronic Energy	-3890.30664763	Eh
One Electron Energy	-6953.73684544	Eh
Two Electron Energy	3063.43019781	Eh
Potential Energy	-2489.65126931	Eh
Kinetic Energy	1242.09148301	Eh
Virial Ratio	2.00440250
Dispersion correction	-0.030612236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02563	-4.59348	0.43215
y	8.34022	-5.64891	2.69131
z	4.23922	-2.45893	1.78029
μ [Debye]			8.27523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55978631	Eh
Final Single Point Energy	-1247.59039854
CPCM Dielectric	-0.04222597	Eh
Nuclear Repulsion	2642.74686132	Eh
Dispersion correction	-0.030612236	Eh

Report data

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