Spirotetramat_CONF41_gas

Title:	Spirotetramat_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346870
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_CONF41_gas
O	5.925543	0.017148	0.126250
O	-0.135533	0.910014	1.032918
O	0.024827	-3.048241	-1.561673
O	-1.458088	2.535738	1.455877
O	-1.213772	1.893348	-0.690903
N	1.617590	-1.631492	-0.702452
C	1.695523	-0.409188	0.061308
C	2.471964	-0.598273	1.372749
C	2.320431	0.735854	-0.750123
C	3.958436	-0.822517	1.121339
C	3.807414	0.503732	-1.000323
C	4.566406	0.314129	0.312679
C	0.233756	-0.171559	0.301867
C	-0.550950	-1.105460	-0.229083
C	0.345940	-2.073264	-0.927881
C	-2.012179	-1.205355	-0.209927
C	6.711243	1.084499	-0.319749
C	-2.733610	-1.242032	0.987838
C	-2.683697	-1.256296	-1.431200
C	-0.982177	1.801799	0.474123
C	-4.065936	-1.308555	-1.506056
C	-4.123412	-1.297055	0.905115
C	-2.076180	-1.243302	2.338538
C	-4.779753	-1.321253	-0.310791
C	-4.775004	-1.373365	-2.827238
C	-2.379866	3.574851	1.103010
C	-1.678811	4.817234	0.601577
H	2.046343	-1.439327	1.923698
H	2.336732	0.290682	1.995596
H	2.192424	1.671732	-0.197712
H	1.782189	0.848471	-1.692592
H	4.483238	-0.915021	2.074210
H	4.119505	-1.767898	0.592424
H	3.959806	-0.376085	-1.634704
H	4.205377	1.353202	-1.560547
H	4.463020	1.245639	0.898931
H	2.417733	-2.125493	-1.056795
H	6.485741	1.389411	-1.348234
H	6.609473	1.969625	0.322104
H	7.751481	0.762342	-0.289049
H	-2.103793	-1.240053	-2.345205
H	-4.702273	-1.330089	1.820681
H	-2.706700	-1.749955	3.068738
H	-1.113945	-1.754069	2.325753
H	-1.902074	-0.232721	2.711935
H	-5.862731	-1.362481	-0.331356
H	-5.174190	-2.372600	-3.010885
H	-5.614319	-0.678020	-2.866456
H	-4.107211	-1.133238	-3.653231
H	-2.916098	3.780568	2.027878
H	-3.097427	3.202903	0.370422
H	-1.169689	4.640932	-0.344180
H	-0.955712	5.185510	1.328671
H	-2.415353	5.604464	0.438389

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	1.403641
O1	C17	1.398384
O2	C13	1.356691
O2	C20	1.350681
O3	C15	1.206394
O4	C20	1.314914
O4	C26	1.433159
O5	C20	1.191345
N6	C7	1.443409
N6	C15	1.364945
N6	H37	1.004900
C7	C8	1.535738
C7	C13	1.500366
C7	C9	1.536246
C8	H29	1.093831
C8	C10	1.524169
C8	H28	1.091820
C9	H31	1.091162
C9	C11	1.525647
C9	H30	1.094263
C10	H32	1.091759
C10	H33	1.095189
C10	C12	1.521684
C11	H35	1.092623
C11	C12	1.528395
C11	H34	1.095327
C12	H36	1.105482
C13	C14	1.330354
C14	C15	1.493109
C14	C16	1.464765
C16	C18	1.398731
C16	C19	1.394647
C17	H40	1.089414
C17	H38	1.096177
C17	H39	1.098080
C18	C22	1.393349
C18	C23	1.502200
C19	C21	1.385251
C19	H41	1.082570
C21	C24	1.392248
C21	C25	1.500833
C22	C24	1.381954
C22	H42	1.083712
C23	H43	1.089699
C23	H44	1.089469
C23	H45	1.091335
C24	H46	1.083958
C25	H47	1.091580
C25	H48	1.090639
C25	H49	1.088978
C26	C27	1.512094
C26	H50	1.088690
C26	H51	1.090837
C27	H53	1.089571
C27	H54	1.090347
C27	H52	1.088459

Total SCF energy

	Value	Units
Total Energy	-1247.52887411	Eh
Nuclear Repulsion	2635.20815493	Eh
Electronic Energy	-3882.73702904	Eh
One Electron Energy	-6938.12186502	Eh
Two Electron Energy	3055.38483598	Eh
Potential Energy	-2489.68417597	Eh
Kinetic Energy	1242.15530187	Eh
Virial Ratio	2.00432601
Dispersion correction	-0.029557277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42911	-8.09546	0.33364
y	12.90065	-10.78274	2.11791
z	1.58494	-0.71855	0.86639
μ [Debye]			5.87781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52887411	Eh
Final Single Point Energy	-1247.55843138
Nuclear Repulsion	2635.20815493	Eh
Dispersion correction	-0.029557277	Eh

Report data

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