Spirotetramat_CONF30_water

Title:	Spirotetramat_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346825
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_CONF30_water
O	5.972703	-0.084690	-0.007189
O	0.021759	1.041634	1.169443
O	-0.104823	-2.959234	-1.376899
O	-1.393571	1.825373	-0.330700
O	-1.330173	2.675941	1.750833
N	1.567517	-1.546478	-0.683710
C	1.724786	-0.335537	0.094458
C	2.543170	-0.584851	1.370168
C	2.366243	0.792398	-0.723921
C	4.005357	-0.874259	1.053498
C	3.829847	0.496406	-1.034364
C	4.623648	0.256452	0.246413
C	0.287978	-0.047665	0.406766
C	-0.548024	-0.970693	-0.070536
C	0.290269	-1.956569	-0.794661
C	-2.006841	-1.072968	0.028628
C	6.779889	0.998112	-0.411796
C	-2.661680	-1.124141	1.264793
C	-2.744420	-1.101900	-1.156911
C	-0.968761	1.915060	0.897933
C	-4.131103	-1.153883	-1.157747
C	-4.055110	-1.183570	1.255965
C	-1.933316	-1.113865	2.577365
C	-4.778145	-1.191096	0.075791
C	-4.903936	-1.188411	-2.442222
C	-2.511234	2.654087	-0.727679
C	-2.075978	4.050938	-1.090293
H	2.101072	-1.411347	1.929723
H	2.481887	0.302173	2.005703
H	2.298357	1.720515	-0.150240
H	1.803595	0.944658	-1.646467
H	4.551601	-1.007523	1.989664
H	4.096901	-1.813468	0.497931
H	3.912188	-0.383049	-1.681928
H	4.242422	1.338179	-1.594426
H	4.586341	1.176147	0.852602
H	2.349675	-2.077200	-1.037003
H	6.506643	1.392346	-1.395552
H	6.742593	1.824681	0.306946
H	7.808329	0.641742	-0.467836
H	-2.218891	-1.053095	-2.103942
H	-4.583777	-1.226545	2.201005
H	-0.939542	-1.555074	2.507229
H	-1.815034	-0.100543	2.966453
H	-2.492031	-1.672463	3.327581
H	-5.860471	-1.229513	0.113624
H	-5.106835	-2.215529	-2.752643
H	-5.866517	-0.687264	-2.342827
H	-4.355594	-0.708618	-3.252413
H	-3.262946	2.651409	0.061121
H	-2.926235	2.137975	-1.589697
H	-1.330462	4.040041	-1.884491
H	-1.675055	4.597439	-0.238167
H	-2.943420	4.599820	-1.456078

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	1.414440
O1	C17	1.409864
O2	C13	1.356142
O2	C20	1.348229
O3	C15	1.224923
O4	C26	1.446904
O4	C20	1.303091
O5	C20	1.198748
N6	C7	1.447984
N6	H37	1.009085
N6	C15	1.346049
C7	C8	1.536016
C7	C13	1.498274
C7	C9	1.534095
C8	C10	1.523820
C8	H28	1.091626
C8	H29	1.092919
C9	H31	1.091259
C9	C11	1.525163
C9	H30	1.093215
C10	C12	1.520585
C10	H32	1.092039
C10	H33	1.095056
C11	C12	1.525807
C11	H35	1.092002
C11	H34	1.095244
C12	H36	1.102132
C13	C14	1.333678
C14	C15	1.482917
C14	C16	1.465756
C16	C19	1.396554
C16	C18	1.399835
C17	H39	1.095991
C17	H38	1.094468
C17	H40	1.089876
C18	C22	1.394725
C18	C23	1.501155
C19	H41	1.084173
C19	C21	1.387657
C21	C24	1.393436
C21	C25	1.499446
C22	H42	1.083714
C22	C24	1.384069
C23	H45	1.089504
C23	H43	1.089574
C23	H44	1.091880
C24	H46	1.083668
C25	H47	1.092017
C25	H48	1.089766
C25	H49	1.089628
C26	H50	1.089625
C26	H51	1.087048
C26	C27	1.507358
C27	H52	1.089341
C27	H54	1.089737
C27	H53	1.088816

Solvation input


CPCM Dielectric	-0.05372544Eh
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	-1247.55094091	Eh
Nuclear Repulsion	2660.50204693	Eh
Electronic Energy	-3908.05298784	Eh
One Electron Energy	-6988.53114473	Eh
Two Electron Energy	3080.47815689	Eh
Potential Energy	-2489.63386784	Eh
Kinetic Energy	1242.08292693	Eh
Virial Ratio	2.00440229
Dispersion correction	-0.031015336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77532	-7.19205	0.58326
y	9.91019	-7.54575	2.36444
z	-4.57381	3.98571	-0.58810
μ [Debye]			6.36801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55094091	Eh
Final Single Point Energy	-1247.58195625
CPCM Dielectric	-0.05372544	Eh
Nuclear Repulsion	2660.50204693	Eh
Dispersion correction	-0.031015336	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License