Spirotetramat_CONF12_gas

Title:	Spirotetramat_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346883
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_CONF12_gas
O	6.000440	-0.005892	-0.135107
O	0.029018	1.340728	-0.649791
O	-0.005100	-3.319890	0.218139
O	-1.360253	1.554861	1.046463
O	-1.520234	2.916434	-0.738307
N	1.632011	-1.710558	0.117628
C	1.759341	-0.306275	-0.194514
C	2.417222	0.478695	0.948818
C	2.537760	-0.077013	-1.499004
C	3.893818	0.128684	1.097568
C	4.015401	-0.417729	-1.342861
C	4.650706	0.370220	-0.207126
C	0.309729	0.056295	-0.335863
C	-0.510478	-0.983482	-0.178317
C	0.346424	-2.172632	0.081685
C	-1.973244	-0.997647	-0.288258
C	6.815790	0.855104	0.605846
C	-2.782626	-1.378563	0.790838
C	-2.554895	-0.554527	-1.470678
C	-1.034692	2.007892	-0.143625
C	-3.935160	-0.472039	-1.628936
C	-4.158300	-1.301627	0.625456
C	-2.197275	-1.825215	2.096698
C	-4.729280	-0.856948	-0.558979
C	-4.524858	0.018427	-2.918369
C	-2.567136	2.061484	1.636339
C	-2.349463	3.383500	2.336030
H	1.880774	0.278942	1.878245
H	2.318171	1.549325	0.746306
H	2.435835	0.971045	-1.793945
H	2.089249	-0.674685	-2.295272
H	4.316504	0.725731	1.909280
H	4.012380	-0.918535	1.395123
H	4.148891	-1.489107	-1.157227
H	4.541650	-0.205836	-2.275648
H	4.572957	1.445557	-0.451166
H	2.409689	-2.347702	0.128495
H	6.743128	1.893954	0.257708
H	6.594926	0.845710	1.679629
H	7.846079	0.525903	0.475340
H	-1.911629	-0.271285	-2.296727
H	-4.803305	-1.587788	1.447871
H	-1.380510	-1.174544	2.414430
H	-2.950892	-1.822126	2.883869
H	-1.794848	-2.835218	2.023998
H	-5.808252	-0.807849	-0.644617
H	-4.139552	1.004899	-3.179784
H	-4.285850	-0.651961	-3.745378
H	-5.610031	0.092423	-2.860127
H	-2.862909	1.287752	2.342654
H	-3.344506	2.132003	0.874512
H	-2.095574	4.176645	1.635389
H	-1.562293	3.310647	3.086295
H	-3.267838	3.673113	2.847391

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	C17	1.398256
O1	C12	1.403007
O2	C13	1.351709
O2	C20	1.353806
O3	C15	1.207638
O4	C26	1.435684
O4	C20	1.314358
O5	C20	1.189473
N6	C7	1.444180
N6	H37	1.005412
N6	C15	1.366579
C7	C9	1.536291
C7	C13	1.500937
C7	C8	1.534990
C8	C10	1.524785
C8	H29	1.094107
C8	H28	1.091564
C9	C11	1.524431
C9	H31	1.091978
C9	H30	1.093528
C10	H32	1.092705
C10	C12	1.527562
C10	H33	1.095109
C11	H35	1.091755
C11	H34	1.095505
C11	C12	1.521305
C12	H36	1.105419
C13	C14	1.333678
C14	C15	1.488610
C14	C16	1.466960
C16	C19	1.390248
C16	C18	1.401658
C17	H39	1.096302
C17	H38	1.098039
C17	H40	1.089450
C18	C22	1.387714
C18	C23	1.499134
C19	H41	1.084608
C19	C21	1.391755
C21	C24	1.386935
C21	C25	1.500313
C22	H42	1.083645
C22	C24	1.388036
C23	H43	1.091527
C23	H45	1.089651
C23	H44	1.089764
C24	H46	1.083478
C25	H49	1.089251
C25	H47	1.090837
C25	H48	1.091095
C26	C27	1.511514
C26	H50	1.088588
C26	H51	1.090714
C27	H52	1.088318
C27	H53	1.089882
C27	H54	1.090311

Total SCF energy

	Value	Units
Total Energy	-1247.52783609	Eh
Nuclear Repulsion	2670.12829668	Eh
Electronic Energy	-3917.65613277	Eh
One Electron Energy	-7007.46474120	Eh
Two Electron Energy	3089.80860844	Eh
Potential Energy	-2489.68738690	Eh
Kinetic Energy	1242.15955081	Eh
Virial Ratio	2.00432174
Dispersion correction	-0.031664775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48492	-7.10252	0.38239
y	8.50879	-7.22483	1.28396
z	6.98465	-6.14051	0.84415
μ [Debye]			4.02485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52783609	Eh
Final Single Point Energy	-1247.55950087
Nuclear Repulsion	2670.12829668	Eh
Dispersion correction	-0.031664775	Eh

Report data

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