Spirotetramat_CONF1_water

Title:	Spirotetramat_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346837
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_CONF1_water
O	6.001472	0.003397	0.241837
O	0.063607	1.437974	-0.589910
O	-0.069596	-3.231271	0.211478
O	-1.230614	1.649397	1.186081
O	-1.092387	3.289432	-0.348648
N	1.600804	-1.655483	0.191030
C	1.762817	-0.243949	-0.092008
C	2.402280	0.511586	1.080139
C	2.583678	-0.017782	-1.369658
C	3.866637	0.132127	1.264328
C	4.046395	-0.401687	-1.174002
C	4.659627	0.371256	-0.010551
C	0.327990	0.145208	-0.271647
C	-0.514086	-0.880150	-0.143928
C	0.323394	-2.075649	0.112140
C	-1.973544	-0.913968	-0.285053
C	6.920755	0.474109	-0.717897
C	-2.794754	-1.350298	0.763735
C	-2.538768	-0.479406	-1.481483
C	-0.815355	2.205191	0.082095
C	-3.914450	-0.487371	-1.689889
C	-4.168171	-1.369014	0.544466
C	-2.246073	-1.741293	2.104033
C	-4.721654	-0.952062	-0.657608
C	-4.490907	-0.023805	-2.994139
C	-2.229531	2.348828	1.965658
C	-3.603025	2.264518	1.347412
H	1.838772	0.316907	1.994312
H	2.331081	1.584500	0.882298
H	2.522496	1.038690	-1.643201
H	2.144896	-0.587517	-2.190951
H	4.286626	0.724490	2.080106
H	3.953304	-0.919079	1.558675
H	4.141467	-1.476621	-0.986420
H	4.582740	-0.198429	-2.103332
H	4.614804	1.446218	-0.250613
H	2.381090	-2.293664	0.243010
H	6.833343	1.556125	-0.869768
H	7.924160	0.262924	-0.348022
H	6.811589	-0.013829	-1.691490
H	-1.885662	-0.138547	-2.277341
H	-4.823207	-1.697399	1.342808
H	-2.987684	-1.571511	2.883718
H	-1.978588	-2.798346	2.140983
H	-1.354243	-1.171107	2.366880
H	-5.797460	-0.974103	-0.784935
H	-4.297328	-0.744165	-3.791242
H	-5.569903	0.110032	-2.928647
H	-4.053142	0.924129	-3.308597
H	-1.911745	3.380715	2.116601
H	-2.205352	1.840779	2.926676
H	-3.927743	1.231089	1.234981
H	-3.660544	2.758677	0.378731
H	-4.308689	2.762482	2.013068

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	1.414061
O1	C17	1.409872
O2	C13	1.357363
O2	C20	1.346398
O3	C15	1.224652
O4	C26	1.447335
O4	C20	1.303891
O5	C20	1.199110
N6	C7	1.448719
N6	H37	1.009368
N6	C15	1.347048
C7	C9	1.535368
C7	C8	1.534169
C7	C13	1.497479
C8	C10	1.523895
C8	H29	1.093323
C8	H28	1.091400
C9	C11	1.524862
C9	H31	1.091627
C9	H30	1.093024
C10	H32	1.092144
C10	C12	1.520307
C10	H33	1.095073
C11	H34	1.095312
C11	H35	1.092078
C11	C12	1.525488
C12	H36	1.102353
C13	C14	1.332953
C14	C15	1.481945
C14	C16	1.466655
C16	C19	1.392755
C16	C18	1.401687
C17	H38	1.096113
C17	H39	1.090059
C17	H40	1.094479
C18	C22	1.390936
C18	C23	1.500109
C19	H41	1.084492
C19	C21	1.391401
C21	C24	1.390367
C21	C25	1.499421
C22	H42	1.083632
C22	C24	1.387507
C23	H45	1.090670
C23	H44	1.090997
C23	H43	1.089367
C24	H46	1.083539
C25	H48	1.089235
C25	H49	1.090459
C25	H47	1.091680
C26	H50	1.090212
C26	H51	1.087315
C26	C27	1.508583
C27	H54	1.090425
C27	H52	1.089063
C27	H53	1.088965

Solvation input


CPCM Dielectric	-0.05275717Eh
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	-1247.55111034	Eh
Nuclear Repulsion	2672.80635503	Eh
Electronic Energy	-3920.35746537	Eh
One Electron Energy	-7013.18239739	Eh
Two Electron Energy	3092.82493202	Eh
Potential Energy	-2489.64412691	Eh
Kinetic Energy	1242.09301657	Eh
Virial Ratio	2.00439427
Dispersion correction	-0.032258875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22988	-4.64305	0.58683
y	4.87233	-3.21090	1.66143
z	1.25292	-0.83182	0.42110
μ [Debye]			4.60482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55111034	Eh
Final Single Point Energy	-1247.58336921
CPCM Dielectric	-0.05275717	Eh
Nuclear Repulsion	2672.80635503	Eh
Dispersion correction	-0.032258875	Eh

Report data

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