Spirotetramat_CONF4_gas

Title:	Spirotetramat_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346871
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_CONF4_gas
O	5.235844	0.403709	0.121758
O	0.384079	1.115648	-0.486800
O	-0.284825	-3.490559	0.398122
O	-0.944713	1.524982	1.230211
O	-0.679855	3.042976	-0.409955
N	1.547178	-2.106336	0.402453
C	1.890833	-0.737747	0.095524
C	2.600899	-0.075283	1.290581
C	2.780386	-0.682748	-1.162065
C	3.222843	1.283050	0.976797
C	3.379709	0.690492	-1.443355
C	4.143799	1.224057	-0.232882
C	0.504889	-0.187755	-0.134194
C	-0.453047	-1.108877	-0.023534
C	0.222615	-2.400088	0.286395
C	-1.896530	-0.966706	-0.237498
C	6.311116	0.433884	-0.770799
C	-2.820061	-1.327996	0.752628
C	-2.344769	-0.452515	-1.449921
C	-0.475016	1.982373	0.090510
C	-3.697749	-0.295758	-1.730659
C	-4.170266	-1.187201	0.460051
C	-2.387411	-1.813732	2.103351
C	-4.606702	-0.684629	-0.756885
C	-4.144110	0.254430	-3.053532
C	-1.886128	2.354433	1.930583
C	-3.258289	2.349016	1.296490
H	3.395410	-0.752183	1.614239
H	1.902814	0.000818	2.127412
H	2.212150	-1.045592	-2.021613
H	3.597695	-1.394214	-1.009504
H	2.457281	2.037779	0.789964
H	3.786299	1.628386	1.846416
H	4.031652	0.624812	-2.318493
H	2.605196	1.411547	-1.710944
H	4.503332	2.240459	-0.459211
H	2.241202	-2.829320	0.488564
H	7.132876	-0.118655	-0.316314
H	6.087099	-0.033524	-1.737156
H	6.656299	1.457377	-0.967448
H	-1.615213	-0.181470	-2.205335
H	-4.901524	-1.463244	1.210660
H	-3.184336	-1.684260	2.835077
H	-2.122833	-2.870027	2.079373
H	-1.514605	-1.268184	2.463906
H	-5.669554	-0.585618	-0.942502
H	-3.605823	1.168161	-3.307647
H	-3.967654	-0.459630	-3.859867
H	-5.208123	0.487853	-3.051679
H	-1.489601	3.368168	2.010559
H	-1.919654	1.922261	2.929215
H	-3.645198	1.336857	1.193846
H	-3.256706	2.821216	0.316464
H	-3.942445	2.909979	1.934236

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	1.411135
O1	C17	1.397776
O2	C13	1.355649
O2	C20	1.350016
O3	C15	1.207934
O4	C26	1.436931
O4	C20	1.314816
O5	C20	1.190505
N6	C7	1.444071
N6	H37	1.005878
N6	C15	1.361700
C7	C8	1.539875
C7	C9	1.541382
C7	C13	1.508676
C8	H29	1.092429
C8	H28	1.092793
C8	C10	1.526546
C9	H31	1.094282
C9	H30	1.092415
C9	C11	1.524500
C10	H33	1.092235
C10	H32	1.091150
C10	C12	1.521500
C11	H34	1.093257
C11	H35	1.091510
C11	C12	1.527668
C12	H36	1.101618
C13	C14	1.333549
C14	C15	1.489900
C14	C16	1.466164
C16	C19	1.391143
C16	C18	1.401353
C17	H40	1.097889
C17	H39	1.096585
C17	H38	1.089562
C18	C22	1.388697
C18	C23	1.499192
C19	H41	1.084605
C19	C21	1.390662
C21	C24	1.387679
C21	C25	1.500646
C22	H42	1.083675
C22	C24	1.387079
C23	H45	1.090602
C23	H44	1.089190
C23	H43	1.089622
C24	H46	1.083472
C25	H49	1.089318
C25	H47	1.090519
C25	H48	1.091419
C26	H50	1.091462
C26	C27	1.511598
C26	H51	1.088652
C27	H52	1.088439
C27	H54	1.090628
C27	H53	1.087854

Total SCF energy

	Value	Units
Total Energy	-1247.52598573	Eh
Nuclear Repulsion	2719.47370635	Eh
Electronic Energy	-3966.99969208	Eh
One Electron Energy	-7106.56174084	Eh
Two Electron Energy	3139.56204876	Eh
Potential Energy	-2489.67912218	Eh
Kinetic Energy	1242.15313645	Eh
Virial Ratio	2.00432543
Dispersion correction	-0.033487171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30871	-3.68636	0.62235
y	7.90147	-6.91279	0.98868
z	0.04286	0.20704	0.24990
μ [Debye]			3.03662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52598573	Eh
Final Single Point Energy	-1247.5594729
Nuclear Repulsion	2719.47370635	Eh
Dispersion correction	-0.033487171	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License