Spirotetramat_CONF26_gas

Title:	Spirotetramat_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346876
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_CONF26_gas
O	5.206021	0.326469	0.581638
O	0.482496	1.099449	-0.655861
O	-0.495742	-3.358561	0.607383
O	-1.012608	1.644263	0.869345
O	-0.826024	2.846883	-1.021528
N	1.417371	-2.085835	0.569507
C	1.849379	-0.753874	0.216822
C	2.424542	-0.028049	1.447645
C	2.890936	-0.809052	-0.916464
C	3.126173	1.289913	1.129987
C	3.555856	0.530431	-1.210847
C	4.181385	1.134377	0.044964
C	0.526171	-0.184133	-0.226220
C	-0.472065	-1.067194	-0.176623
C	0.092547	-2.330246	0.374203
C	-1.887804	-0.882893	-0.502716
C	6.376553	0.272529	-0.180386
C	-2.313130	-0.415799	-1.750290
C	-2.828133	-1.171567	0.489208
C	-0.522686	1.939808	-0.313421
C	-4.183028	-0.961036	0.301374
C	-3.680126	-0.203795	-1.931755
C	-1.376428	-0.167434	-2.898305
C	-4.597130	-0.458303	-0.930822
C	-5.177879	-1.271222	1.381021
C	-2.232825	2.301881	1.244607
C	-2.596451	1.837678	2.632601
H	3.147450	-0.701666	1.914270
H	1.628214	0.126135	2.179197
H	2.421877	-1.217321	-1.814412
H	3.660246	-1.526478	-0.616870
H	2.411016	2.049971	0.811946
H	3.595043	1.673069	2.038943
H	4.305968	0.395080	-1.994180
H	2.836820	1.244016	-1.617292
H	4.587929	2.127773	-0.203207
H	2.050529	-2.796082	0.894832
H	6.256313	-0.274881	-1.122909
H	6.759075	1.272816	-0.422159
H	7.131821	-0.244445	0.410716
H	-2.479949	-1.567766	1.435067
H	-4.029678	0.160211	-2.890693
H	-1.072806	0.878514	-2.963183
H	-0.472704	-0.770730	-2.827208
H	-1.862179	-0.416043	-3.841676
H	-5.650755	-0.282253	-1.114688
H	-5.762743	-0.391061	1.653568
H	-5.883241	-2.039391	1.060326
H	-4.688721	-1.635887	2.283346
H	-3.009678	2.034312	0.524419
H	-2.092513	3.383962	1.210537
H	-1.827467	2.097160	3.359810
H	-2.754325	0.760538	2.660815
H	-3.523732	2.320038	2.940478

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	1.397761
O1	C12	1.410891
O2	C13	1.354283
O2	C20	1.354201
O3	C15	1.207431
O4	C26	1.436041
O4	C20	1.313890
O5	C20	1.190048
N6	C7	1.444001
N6	C15	1.361264
N6	H37	1.005573
C7	C8	1.540312
C7	C9	1.540202
C7	C13	1.507239
C8	H29	1.092282
C8	H28	1.092746
C8	C10	1.526505
C9	H31	1.093752
C9	H30	1.092250
C9	C11	1.524137
C10	H33	1.092176
C10	H32	1.091003
C10	C12	1.521492
C11	H34	1.092977
C11	H35	1.091519
C11	C12	1.527448
C12	H36	1.101682
C13	C14	1.333691
C14	C15	1.489126
C14	C16	1.464452
C16	C19	1.396948
C16	C18	1.398399
C17	H39	1.097885
C17	H38	1.096570
C17	H40	1.089538
C18	C22	1.395189
C18	C23	1.502343
C19	H41	1.082984
C19	C21	1.383960
C21	C24	1.393746
C21	C25	1.500527
C22	H42	1.083628
C22	C24	1.381136
C23	H44	1.088916
C23	H43	1.091056
C23	H45	1.089821
C24	H46	1.083940
C25	H49	1.089241
C25	H47	1.091344
C25	H48	1.091084
C26	H51	1.091672
C26	C27	1.508057
C26	H50	1.092595
C27	H54	1.089637
C27	H53	1.089014
C27	H52	1.089725

Total SCF energy

	Value	Units
Total Energy	-1247.52541325	Eh
Nuclear Repulsion	2728.02173475	Eh
Electronic Energy	-3975.54714800	Eh
One Electron Energy	-7123.55175132	Eh
Two Electron Energy	3148.00460332	Eh
Potential Energy	-2489.68003737	Eh
Kinetic Energy	1242.15462412	Eh
Virial Ratio	2.00432377
Dispersion correction	-0.033819637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58947	-4.95113	0.63834
y	6.16271	-5.19811	0.96459
z	3.93692	-3.56713	0.36979
μ [Debye]			3.08665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52541325	Eh
Final Single Point Energy	-1247.55923289
Nuclear Repulsion	2728.02173475	Eh
Dispersion correction	-0.033819637	Eh

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