Spirotetramat_CONF23_gas

Title:	Spirotetramat_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346879
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_CONF23_gas
O	5.257405	0.332722	-0.210493
O	0.413822	1.040198	-0.681665
O	-0.308496	-3.510945	0.411261
O	-1.017460	1.627314	0.888325
O	-1.016814	2.675831	-1.102093
N	1.542822	-2.154694	0.318554
C	1.896945	-0.800982	-0.039242
C	2.616432	-0.105861	1.132264
C	2.781728	-0.787750	-1.299261
C	3.219266	1.249456	0.777968
C	3.385241	0.575683	-1.623952
C	4.138856	1.161754	-0.438957
C	0.515381	-0.244217	-0.272733
C	-0.453749	-1.146116	-0.095099
C	0.210322	-2.432256	0.246708
C	-1.899727	-0.958239	-0.256174
C	6.213132	0.856053	0.663927
C	-2.789827	-1.214590	0.797019
C	-2.378146	-0.447750	-1.458350
C	-0.622379	1.847067	-0.345783
C	-3.726092	-0.166191	-1.658896
C	-4.134956	-0.943065	0.587664
C	-2.321524	-1.739375	2.121068
C	-4.600143	-0.426580	-0.613753
C	-4.195777	0.400865	-2.965636
C	-2.221735	2.294671	1.299925
C	-2.447860	1.986589	2.758249
H	3.418544	-0.773095	1.459305
H	1.927403	-0.017465	1.975134
H	2.208111	-1.168874	-2.147057
H	3.597202	-1.496623	-1.132432
H	2.441090	1.985065	0.567758
H	3.757650	1.639105	1.645798
H	4.066912	0.472942	-2.470992
H	2.612432	1.280492	-1.933768
H	4.479585	2.176645	-0.698747
H	2.228373	-2.886489	0.399101
H	5.868139	0.910308	1.703298
H	7.081587	0.198617	0.636232
H	6.538210	1.861849	0.367344
H	-1.679069	-0.269911	-2.268325
H	-4.839133	-1.130312	1.389810
H	-3.078332	-1.586613	2.890567
H	-2.109072	-2.806550	2.068322
H	-1.406262	-1.244262	2.449288
H	-5.657615	-0.222660	-0.732879
H	-4.042145	-0.305123	-3.783322
H	-5.257067	0.644716	-2.938795
H	-3.651306	1.312053	-3.217050
H	-3.049660	1.930966	0.687353
H	-2.119295	3.368574	1.134077
H	-1.624165	2.339975	3.378060
H	-2.577099	0.918954	2.926138
H	-3.355404	2.488979	3.091943

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	1.410901
O1	C17	1.397104
O2	C13	1.351762
O2	C20	1.355569
O3	C15	1.208230
O4	C26	1.437031
O4	C20	1.314307
O5	C20	1.189300
N6	H37	1.005978
N6	C7	1.444284
N6	C15	1.362996
C7	C13	1.507722
C7	C9	1.539696
C7	C8	1.540546
C8	H28	1.093408
C8	H29	1.092248
C8	C10	1.525063
C9	H30	1.092268
C9	H31	1.093312
C9	C11	1.525976
C10	H33	1.093075
C10	H32	1.091268
C10	C12	1.527823
C11	H34	1.092112
C11	H35	1.090860
C11	C12	1.521719
C12	H36	1.101631
C13	C14	1.335735
C14	C15	1.487272
C14	C16	1.467002
C16	C19	1.390939
C16	C18	1.402572
C17	H40	1.097845
C17	H38	1.096474
C17	H39	1.089589
C18	C22	1.388138
C18	C23	1.499271
C19	C21	1.391565
C19	H41	1.084617
C21	C25	1.499909
C21	C24	1.387116
C22	H42	1.083681
C22	C24	1.388005
C23	H45	1.091132
C23	H44	1.089395
C23	H43	1.090057
C24	H46	1.083523
C25	H48	1.089275
C25	H49	1.090835
C25	H47	1.091161
C26	H51	1.091452
C26	C27	1.507566
C26	H50	1.092239
C27	H54	1.089671
C27	H53	1.088455
C27	H52	1.089734

Total SCF energy

	Value	Units
Total Energy	-1247.52629741	Eh
Nuclear Repulsion	2727.67932948	Eh
Electronic Energy	-3975.20562689	Eh
One Electron Energy	-7122.86288844	Eh
Two Electron Energy	3147.65726155	Eh
Potential Energy	-2489.67973711	Eh
Kinetic Energy	1242.15343970	Eh
Virial Ratio	2.00432544
Dispersion correction	-0.033734941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55910	-4.93608	0.62301
y	8.93394	-7.64826	1.28568
z	7.47742	-6.64017	0.83725
μ [Debye]			4.20905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52629741	Eh
Final Single Point Energy	-1247.56003235
Nuclear Repulsion	2727.67932948	Eh
Dispersion correction	-0.033734941	Eh

Report data

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