Spirotetramat_CONF102_water

Title:	Spirotetramat_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346836
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_CONF102_water
O	5.829900	0.222017	-0.098376
O	-0.257633	1.079156	1.019399
O	-0.100549	-3.134815	-1.123518
O	-0.661917	2.137787	-0.870603
O	-0.989846	3.150324	1.113775
N	1.500188	-1.583455	-0.566156
C	1.592750	-0.270436	0.040914
C	2.383237	-0.310650	1.358429
C	2.227079	0.750667	-0.913966
C	3.865941	-0.578779	1.125732
C	3.710125	0.474476	-1.134652
C	4.465039	0.461615	0.184606
C	0.136444	-0.017339	0.306902
C	-0.644349	-1.033044	-0.051147
C	0.244885	-2.061099	-0.646349
C	-2.095370	-1.186219	0.118833
C	6.703112	0.521113	0.967669
C	-2.603175	-2.104186	1.049624
C	-2.960559	-0.400470	-0.634835
C	-0.672096	2.215010	0.433709
C	-4.342850	-0.489654	-0.492074
C	-3.983857	-2.194229	1.183256
C	-1.700447	-2.957965	1.888936
C	-4.840541	-1.403600	0.428978
C	-5.250741	0.390339	-1.297976
C	-1.079310	3.295367	-1.631290
C	-2.580656	3.393886	-1.734376
H	1.956334	-1.069912	2.016617
H	2.267462	0.652787	1.861587
H	2.116340	1.749173	-0.483624
H	1.694633	0.746480	-1.865900
H	4.372533	-0.567211	2.093203
H	4.015206	-1.578347	0.703840
H	3.849616	-0.483325	-1.647241
H	4.117796	1.245910	-1.791467
H	4.359139	1.453082	0.654366
H	2.302630	-2.077577	-0.927606
H	6.561115	1.543557	1.336035
H	6.593440	-0.162201	1.815563
H	7.723501	0.432113	0.595283
H	-2.547987	0.288843	-1.361290
H	-4.399564	-2.893111	1.899542
H	-2.249545	-3.406980	2.716238
H	-1.264844	-3.774042	1.309265
H	-0.871865	-2.385239	2.310422
H	-5.911269	-1.500196	0.564861
H	-6.291272	0.081964	-1.203738
H	-5.185203	1.429934	-0.970355
H	-4.990393	0.372641	-2.356833
H	-0.631053	3.139799	-2.609976
H	-0.639783	4.193709	-1.197567
H	-3.009544	2.504390	-2.195231
H	-2.826105	4.246245	-2.368210
H	-3.054804	3.554244	-0.766946

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	1.414331
O1	C17	1.410110
O2	C13	1.365742
O2	C20	1.343494
O3	C15	1.224696
O4	C20	1.306636
O4	C26	1.446670
O5	C20	1.199278
N6	C7	1.449524
N6	C15	1.345496
N6	H37	1.009315
C7	C13	1.501877
C7	C8	1.536988
C7	C9	1.535194
C8	C10	1.524615
C8	H28	1.091758
C8	H29	1.093061
C9	C11	1.524601
C9	H30	1.092919
C9	H31	1.090731
C10	H33	1.095175
C10	H32	1.092140
C10	C12	1.525469
C11	H35	1.092114
C11	C12	1.520034
C11	H34	1.095257
C12	H36	1.102223
C13	C14	1.330223
C14	C16	1.468951
C14	C15	1.483880
C16	C18	1.402463
C16	C19	1.390672
C17	H40	1.089856
C17	H38	1.096015
C17	H39	1.094473
C18	C23	1.499434
C18	C22	1.390053
C19	C21	1.392502
C19	H41	1.083100
C21	C24	1.389723
C21	C25	1.499377
C22	H42	1.083658
C22	C24	1.388502
C23	H45	1.091885
C23	H44	1.091673
C23	H43	1.089748
C24	H46	1.083630
C25	H47	1.089349
C25	H48	1.091965
C25	H49	1.090538
C26	H50	1.087641
C26	C27	1.508102
C26	H51	1.090100
C27	H52	1.089741
C27	H53	1.090187
C27	H54	1.089244

Solvation input


CPCM Dielectric	-0.05661572Eh
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	-1247.55073673	Eh
Nuclear Repulsion	2649.90719063	Eh
Electronic Energy	-3897.45792736	Eh
One Electron Energy	-6967.10987254	Eh
Two Electron Energy	3069.65194518	Eh
Potential Energy	-2489.61353154	Eh
Kinetic Energy	1242.06279481	Eh
Virial Ratio	2.00441841
Dispersion correction	-0.031088880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55080	-6.41096	1.13984
y	7.38337	-5.31190	2.07146
z	-1.58286	1.34290	-0.23996
μ [Debye]			6.04060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55073673	Eh
Final Single Point Energy	-1247.58182561
CPCM Dielectric	-0.05661572	Eh
Nuclear Repulsion	2649.90719063	Eh
Dispersion correction	-0.031088880	Eh

Report data

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