Spirotetramat_CONF14_water

Title:	Spirotetramat_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346831
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_CONF14_water
O	6.018124	0.040538	0.304699
O	0.103480	1.397031	-0.630822
O	-0.034183	-3.257346	0.233090
O	-1.436657	1.741567	0.911555
O	-1.448416	2.919455	-1.002346
N	1.620856	-1.666393	0.264948
C	1.782728	-0.261402	-0.049736
C	2.407332	0.523483	1.110809
C	2.614437	-0.063694	-1.325060
C	3.873569	0.159661	1.313939
C	4.076050	-0.434894	-1.106857
C	4.671459	0.378199	0.038140
C	0.350381	0.119065	-0.262136
C	-0.491077	-0.910121	-0.129703
C	0.347601	-2.096675	0.149906
C	-1.949022	-0.922665	-0.293947
C	6.929675	0.505235	-0.665339
C	-2.794341	-1.323540	0.751482
C	-2.490090	-0.441220	-1.483574
C	-1.010775	2.074941	-0.274009
C	-3.864569	-0.333398	-1.676643
C	-4.165863	-1.227924	0.546386
C	-2.264585	-1.793362	2.073612
C	-4.696114	-0.741892	-0.641196
C	-4.411134	0.220771	-2.957844
C	-2.669292	2.354675	1.362178
C	-2.964225	1.846735	2.747017
H	1.838086	0.343548	2.024410
H	2.330058	1.591315	0.890403
H	2.553275	0.985927	-1.623537
H	2.184152	-0.653502	-2.136502
H	4.282525	0.773829	2.119201
H	3.967184	-0.884028	1.631800
H	4.176447	-1.502738	-0.884671
H	4.618505	-0.257821	-2.037744
H	4.609196	1.445735	-0.229968
H	2.402590	-2.303174	0.310198
H	6.815438	0.007978	-1.633473
H	6.836555	1.585415	-0.827038
H	7.936092	0.300829	-0.300665
H	-1.820498	-0.142486	-2.283221
H	-4.837541	-1.521850	1.344236
H	-3.034587	-1.732106	2.841735
H	-1.934906	-2.832042	2.034528
H	-1.413949	-1.197092	2.407412
H	-5.771253	-0.670272	-0.754514
H	-5.495872	0.312013	-2.921983
H	-3.999627	1.209929	-3.164676
H	-4.158816	-0.413411	-3.809090
H	-3.466091	2.093028	0.664047
H	-2.545327	3.438011	1.361594
H	-3.883157	2.316555	3.096510
H	-2.171610	2.102619	3.449632
H	-3.116737	0.768665	2.763624

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	1.413710
O1	C17	1.409909
O2	C13	1.352807
O2	C20	1.352199
O3	C15	1.224678
O4	C26	1.448569
O4	C20	1.303102
O5	C20	1.198002
N6	C7	1.448871
N6	H37	1.009280
N6	C15	1.348909
C7	C13	1.497160
C7	C9	1.535343
C7	C8	1.533962
C8	C10	1.524296
C8	H29	1.093076
C8	H28	1.091368
C9	C11	1.523717
C9	H31	1.091539
C9	H30	1.092947
C10	C12	1.520543
C10	H32	1.092197
C10	H33	1.095028
C11	H34	1.095325
C11	H35	1.091862
C11	C12	1.525336
C12	H36	1.102448
C13	C14	1.335969
C14	C15	1.479687
C14	C16	1.467221
C16	C19	1.392751
C16	C18	1.402921
C17	H39	1.096178
C17	H40	1.089791
C17	H38	1.094348
C18	C22	1.390065
C18	C23	1.499801
C19	H41	1.084910
C19	C21	1.392154
C21	C24	1.389419
C21	C25	1.499104
C22	H42	1.083563
C22	C24	1.388432
C23	H45	1.091120
C23	H44	1.090446
C23	H43	1.089343
C24	H46	1.083464
C25	H47	1.089159
C25	H48	1.091124
C25	H49	1.091087
C26	H51	1.090406
C26	C27	1.504250
C26	H50	1.091208
C27	H52	1.089639
C27	H54	1.088931
C27	H53	1.089671

Solvation input


CPCM Dielectric	-0.05162321Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.55154227	Eh
Nuclear Repulsion	2677.24205413	Eh
Electronic Energy	-3924.79359640	Eh
One Electron Energy	-7022.00117837	Eh
Two Electron Energy	3097.20758197	Eh
Potential Energy	-2489.63952136	Eh
Kinetic Energy	1242.08797909	Eh
Virial Ratio	2.00439869
Dispersion correction	-0.032332514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51589	-5.96659	0.54929
y	4.95463	-2.98143	1.97320
z	4.34501	-3.82560	0.51941
μ [Debye]			5.37097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55154227	Eh
Final Single Point Energy	-1247.58387478
CPCM Dielectric	-0.05162321	Eh
Nuclear Repulsion	2677.24205413	Eh
Dispersion correction	-0.032332514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License