Spirotetramat_CONF77_gas

Title:	Spirotetramat_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346861
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_CONF77_gas
O	5.770411	0.337299	-0.086036
O	-0.345782	1.001078	0.813091
O	0.031525	-3.296398	-1.135038
O	-1.277572	2.917678	0.931163
O	-0.909036	2.039592	-1.109383
N	1.547803	-1.653804	-0.598157
C	1.565946	-0.327406	-0.028179
C	2.320010	-0.297125	1.311032
C	2.176160	0.702228	-0.990023
C	3.819112	-0.504166	1.122835
C	3.675268	0.490339	-1.168793
C	4.403870	0.533085	0.165730
C	0.090675	-0.122502	0.177360
C	-0.642436	-1.168451	-0.189157
C	0.303623	-2.200354	-0.709585
C	-2.096475	-1.357340	-0.107866
C	6.621126	0.689426	0.966837
C	-2.640189	-2.256299	0.814301
C	-2.928192	-0.634045	-0.957049
C	-0.860410	2.002982	0.084541
C	-4.309514	-0.772968	-0.917057
C	-4.023478	-2.387097	0.853666
C	-1.770001	-3.057339	1.735769
C	-4.845096	-1.661497	0.007845
C	-5.193629	-0.006824	-1.856883
C	-1.868752	4.099036	0.376932
C	-0.831878	5.094017	-0.093606
H	1.909363	-1.062644	1.972772
H	2.145407	0.667916	1.796027
H	2.006901	1.706982	-0.591491
H	1.658830	0.653816	-1.948780
H	4.306286	-0.452634	2.099569
H	4.024385	-1.507422	0.734153
H	3.873615	-0.468182	-1.660441
H	4.077951	1.258879	-1.831516
H	4.244750	1.532869	0.609984
H	2.370223	-2.148991	-0.895896
H	6.531586	0.028763	1.837125
H	7.644706	0.620625	0.600333
H	6.449988	1.718651	1.309055
H	-2.480291	0.043407	-1.673139
H	-4.467582	-3.071802	1.566264
H	-1.005184	-2.439840	2.209289
H	-2.357737	-3.518669	2.528289
H	-1.257055	-3.853266	1.194477
H	-5.919520	-1.790539	0.069551
H	-4.654975	0.808063	-2.339022
H	-5.582101	-0.652222	-2.647004
H	-6.052678	0.422149	-1.339825
H	-2.456463	4.511960	1.195077
H	-2.552476	3.831846	-0.430298
H	-1.330590	6.009654	-0.412263
H	-0.263634	4.715995	-0.941681
H	-0.140371	5.354709	0.707160

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	1.403265
O1	C17	1.398660
O2	C20	1.341432
O2	C13	1.362747
O3	C15	1.206797
O4	C20	1.314329
O4	C26	1.432575
O5	C20	1.195475
N6	C7	1.443792
N6	C15	1.363494
N6	H37	1.005104
C7	C13	1.503548
C7	C8	1.537210
C7	C9	1.535464
C8	C10	1.524989
C8	H28	1.092039
C8	H29	1.094080
C9	C11	1.524526
C9	H30	1.094078
C9	H31	1.090499
C10	H33	1.095323
C10	H32	1.092705
C10	C12	1.527705
C11	H35	1.091792
C11	C12	1.521065
C11	H34	1.095364
C12	H36	1.105554
C13	C14	1.328832
C14	C16	1.468508
C14	C15	1.493552
C16	C19	1.391410
C16	C18	1.397907
C17	H39	1.089392
C17	H40	1.098046
C17	H38	1.096309
C18	C23	1.499332
C18	C22	1.390017
C19	H41	1.082747
C19	C21	1.388866
C21	C24	1.389883
C21	C25	1.500636
C22	H42	1.083441
C22	C24	1.384545
C23	H43	1.091087
C23	H45	1.090693
C23	H44	1.089196
C24	H46	1.083903
C25	H49	1.090565
C25	H47	1.089333
C25	H48	1.091669
C26	H50	1.088702
C26	C27	1.512118
C26	H51	1.091095
C27	H53	1.088592
C27	H52	1.090251
C27	H54	1.089664

Total SCF energy

	Value	Units
Total Energy	-1247.52946267	Eh
Nuclear Repulsion	2622.37197412	Eh
Electronic Energy	-3869.90143679	Eh
One Electron Energy	-6912.32452409	Eh
Two Electron Energy	3042.42308730	Eh
Potential Energy	-2489.68533638	Eh
Kinetic Energy	1242.15587371	Eh
Virial Ratio	2.00432602
Dispersion correction	-0.029114558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.09615	-9.63012	0.46604
y	12.14966	-10.11931	2.03034
z	3.93995	-2.84147	1.09848
μ [Debye]			5.98600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52946267	Eh
Final Single Point Energy	-1247.55857723
Nuclear Repulsion	2622.37197412	Eh
Dispersion correction	-0.029114558	Eh

Report data

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