Spirotetramat_CONF1_gas

Title:	Spirotetramat_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346886
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_CONF1_gas
O	6.000544	-0.008757	0.209239
O	0.068250	1.433116	-0.561068
O	-0.041335	-3.233504	0.273650
O	-1.252619	1.666101	1.192789
O	-1.123126	3.277552	-0.372608
N	1.614800	-1.642635	0.234189
C	1.765184	-0.239474	-0.068706
C	2.421979	0.530915	1.085073
C	2.566032	-0.017729	-1.360848
C	3.888604	0.151879	1.253663
C	4.032997	-0.397825	-1.186729
C	4.671533	0.372474	-0.031953
C	0.321948	0.143831	-0.233844
C	-0.514028	-0.885163	-0.097232
C	0.326701	-2.088962	0.162016
C	-1.972024	-0.916616	-0.247824
C	6.926000	0.451194	-0.733722
C	-2.802519	-1.380987	0.780226
C	-2.528352	-0.460963	-1.438451
C	-0.833849	2.212375	0.072563
C	-3.901245	-0.461903	-1.659681
C	-4.172225	-1.389849	0.550307
C	-2.255923	-1.829158	2.102467
C	-4.716413	-0.943046	-0.644801
C	-4.465260	0.020421	-2.964080
C	-2.261041	2.375181	1.930748
C	-3.626562	2.287508	1.287540
H	1.869210	0.340739	2.006980
H	2.347759	1.603570	0.882270
H	2.494992	1.035608	-1.646124
H	2.114656	-0.595845	-2.169838
H	4.331983	0.743825	2.056901
H	3.979490	-0.895557	1.559404
H	4.137565	-1.472428	-1.000317
H	4.559160	-0.203767	-2.124363
H	4.628371	1.449081	-0.278323
H	2.384361	-2.289181	0.261086
H	6.872804	1.539642	-0.867498
H	7.921147	0.203503	-0.366132
H	6.808287	-0.013027	-1.719821
H	-1.867833	-0.110581	-2.224040
H	-4.833527	-1.744375	1.332113
H	-3.029604	-1.808619	2.869677
H	-1.868617	-2.846013	2.045807
H	-1.438813	-1.188806	2.438028
H	-5.791043	-0.963323	-0.781582
H	-4.290139	-0.703478	-3.762039
H	-5.540767	0.181272	-2.900689
H	-4.007722	0.960190	-3.274371
H	-1.951545	3.412839	2.068237
H	-2.260482	1.887497	2.904005
H	-3.918376	1.252469	1.115952
H	-3.667182	2.823293	0.341527
H	-4.360722	2.738701	1.955992

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	1.403489
O1	C17	1.398999
O2	C13	1.354140
O2	C20	1.350006
O3	C15	1.207431
O4	C26	1.436765
O4	C20	1.314797
O5	C20	1.190151
N6	C7	1.443337
N6	H37	1.005470
N6	C15	1.365143
C7	C13	1.502373
C7	C9	1.536281
C7	C8	1.534954
C8	C10	1.524165
C8	H29	1.094178
C8	H28	1.091619
C9	C11	1.525378
C9	H31	1.091981
C9	H30	1.093594
C10	C12	1.521331
C10	H32	1.091868
C10	H33	1.094925
C11	H34	1.095653
C11	H35	1.092549
C11	C12	1.527939
C12	H36	1.105280
C13	C14	1.332797
C14	C15	1.491029
C14	C16	1.466090
C16	C19	1.390940
C16	C18	1.400803
C17	H38	1.097928
C17	H39	1.089399
C17	H40	1.096243
C18	C22	1.388897
C18	C23	1.499315
C19	H41	1.084529
C19	C21	1.390604
C21	C24	1.387796
C21	C25	1.500735
C22	H42	1.083619
C22	C24	1.387104
C23	H45	1.091018
C23	H44	1.089592
C23	H43	1.089778
C24	H46	1.083490
C25	H48	1.089315
C25	H49	1.090315
C25	H47	1.091529
C26	H51	1.088607
C26	C27	1.511969
C26	H50	1.091524
C27	H52	1.088992
C27	H54	1.090593
C27	H53	1.087960

Total SCF energy

	Value	Units
Total Energy	-1247.52818864	Eh
Nuclear Repulsion	2672.52663933	Eh
Electronic Energy	-3920.05482797	Eh
One Electron Energy	-7012.29359316	Eh
Two Electron Energy	3092.23876518	Eh
Potential Energy	-2489.68739339	Eh
Kinetic Energy	1242.15920475	Eh
Virial Ratio	2.00432230
Dispersion correction	-0.032154541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26444	-4.90877	0.35567
y	4.84707	-3.90067	0.94640
z	0.78941	-0.56422	0.22519
μ [Debye]			2.63280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52818864	Eh
Final Single Point Energy	-1247.56034318
Nuclear Repulsion	2672.52663933	Eh
Dispersion correction	-0.032154541	Eh

Report data

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