Spirotetramat_CONF110_gas

Title:	Spirotetramat_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346884
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_CONF110_gas
O	5.843880	0.263819	-0.074449
O	-0.283865	1.036288	0.706820
O	0.085749	-3.341666	-1.055094
O	-1.233668	2.951076	0.696247
O	-0.755875	1.994756	-1.281484
N	1.610836	-1.706694	-0.524205
C	1.633041	-0.349632	-0.032083
C	2.368725	-0.245838	1.313329
C	2.266451	0.615849	-1.044333
C	3.868039	-0.478278	1.158664
C	3.765121	0.379885	-1.190028
C	4.477267	0.493256	0.149194
C	0.156397	-0.120592	0.135930
C	-0.581821	-1.174710	-0.196518
C	0.361833	-2.236802	-0.655723
C	-2.040379	-1.335163	-0.137181
C	6.689481	0.677119	0.960334
C	-2.619817	-2.204339	0.791824
C	-2.842947	-0.604538	-1.008261
C	-0.768776	2.003485	-0.086267
C	-4.228017	-0.701680	-0.980411
C	-4.006560	-2.296099	0.816428
C	-1.783440	-3.012850	1.737775
C	-4.798844	-1.559541	-0.047970
C	-5.079420	0.079025	-1.938903
C	-1.837838	4.076722	0.046661
C	-2.317849	5.020216	1.121902
H	1.941918	-0.966415	2.013867
H	2.196834	0.748275	1.736354
H	2.102541	1.643484	-0.707480
H	1.761074	0.517005	-2.005525
H	4.342646	-0.373438	2.137288
H	4.066648	-1.504754	0.832693
H	3.962193	-0.607173	-1.622058
H	4.183440	1.105105	-1.890807
H	4.327123	1.519760	0.530634
H	2.430262	-2.210736	-0.815361
H	7.715579	0.551503	0.616566
H	6.542219	1.734652	1.216140
H	6.569739	0.091040	1.878912
H	-2.369322	0.045265	-1.733281
H	-4.477161	-2.957207	1.534264
H	-2.396484	-3.462602	2.517924
H	-1.268627	-3.818189	1.212875
H	-1.021838	-2.403516	2.227335
H	-5.877136	-1.656178	0.004631
H	-5.922318	0.551651	-1.433261
H	-4.507747	0.862833	-2.434706
H	-5.490766	-0.565669	-2.717893
H	-2.666493	3.736431	-0.577881
H	-1.109089	4.560975	-0.606998
H	-1.494488	5.373300	1.741745
H	-3.056855	4.547211	1.767233
H	-2.784214	5.889061	0.658495

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	1.403670
O1	C17	1.398797
O2	C13	1.363128
O2	C20	1.341490
O3	C15	1.206832
O4	C20	1.313918
O4	C26	1.433200
O5	C20	1.195318
N6	C7	1.443709
N6	C15	1.363202
N6	H37	1.005131
C7	C13	1.503717
C7	C8	1.536925
C7	C9	1.535582
C8	C10	1.525088
C8	H28	1.091856
C8	H29	1.093964
C9	C11	1.524112
C9	H30	1.093787
C9	H31	1.090443
C10	H33	1.095151
C10	H32	1.092679
C10	C12	1.527765
C11	H35	1.091799
C11	C12	1.521026
C11	H34	1.095340
C12	H36	1.105328
C13	C14	1.329155
C14	C15	1.493115
C14	C16	1.468556
C16	C18	1.397951
C16	C19	1.391657
C17	H39	1.097952
C17	H38	1.089419
C17	H40	1.096181
C18	C23	1.499346
C18	C22	1.389993
C19	H41	1.082690
C19	C21	1.388752
C21	C24	1.389682
C21	C25	1.501031
C22	H42	1.083429
C22	C24	1.384708
C23	H45	1.091327
C23	H44	1.090469
C23	H43	1.089372
C24	H46	1.083891
C25	H47	1.090654
C25	H48	1.089489
C25	H49	1.091632
C26	C27	1.508885
C26	H50	1.092026
C26	H51	1.092175
C27	H54	1.089557
C27	H53	1.089181
C27	H52	1.089402

Total SCF energy

	Value	Units
Total Energy	-1247.52995891	Eh
Nuclear Repulsion	2614.89875996	Eh
Electronic Energy	-3862.42871887	Eh
One Electron Energy	-6897.36978436	Eh
Two Electron Energy	3034.94106550	Eh
Potential Energy	-2489.68704792	Eh
Kinetic Energy	1242.15708902	Eh
Virial Ratio	2.00432544
Dispersion correction	-0.028771336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22486	-6.87428	0.35058
y	12.19211	-10.12948	2.06263
z	6.12040	-5.02228	1.09812
μ [Debye]			6.00597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52995891	Eh
Final Single Point Energy	-1247.55873024
Nuclear Repulsion	2614.89875996	Eh
Dispersion correction	-0.028771336	Eh

Report data

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