Spirotetramat_CONF3_water

Title:	Spirotetramat_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346826
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_CONF3_water
O	6.015074	0.018015	0.222589
O	0.080035	1.424451	-0.567636
O	-0.056623	-3.247213	0.216908
O	-1.267620	1.660629	1.166366
O	-1.085832	3.275833	-0.389832
N	1.610391	-1.668195	0.221599
C	1.772205	-0.258267	-0.067292
C	2.420694	0.502036	1.096429
C	2.581686	-0.038384	-1.353740
C	3.889232	0.131314	1.265972
C	4.048105	-0.413100	-1.169692
C	4.667391	0.371967	-0.017790
C	0.336202	0.132692	-0.240623
C	-0.506528	-0.892739	-0.111854
C	0.333038	-2.089582	0.134322
C	-1.965640	-0.926727	-0.256885
C	6.920317	0.490378	-0.749403
C	-2.789417	-1.383605	0.778236
C	-2.528409	-0.469468	-1.449107
C	-0.819187	2.199483	0.066611
C	-3.901328	-0.469131	-1.660137
C	-4.164383	-1.397085	0.553801
C	-2.247607	-1.811358	2.110182
C	-4.713551	-0.955268	-0.638674
C	-4.491293	0.052722	-2.935935
C	-2.282518	2.380750	1.906176
C	-3.641751	2.282389	1.258185
H	1.868081	0.305549	2.016793
H	2.341791	1.574288	0.898065
H	2.513032	1.015265	-1.635425
H	2.138158	-0.616958	-2.165998
H	4.313892	0.727985	2.076220
H	3.985621	-0.918851	1.561218
H	4.151335	-1.485896	-0.974476
H	4.573515	-0.213943	-2.106032
H	4.609929	1.445205	-0.262908
H	2.390042	-2.308969	0.253617
H	6.826591	1.571728	-0.902703
H	7.928672	0.283986	-0.391382
H	6.801193	-0.000106	-1.720410
H	-1.872726	-0.118168	-2.237873
H	-4.820603	-1.746289	1.342409
H	-1.375243	-1.225326	2.407976
H	-3.004441	-1.695506	2.887039
H	-1.948281	-2.861457	2.110247
H	-5.789040	-0.977490	-0.770738
H	-5.248111	-0.624519	-3.332837
H	-4.977710	1.017170	-2.777909
H	-3.729961	0.191975	-3.702400
H	-1.966592	3.415875	2.038161
H	-2.281184	1.900132	2.881463
H	-4.364765	2.785282	1.900938
H	-3.958822	1.245800	1.150870
H	-3.678575	2.764052	0.281951

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	1.413971
O1	C17	1.409738
O2	C13	1.356908
O2	C20	1.345936
O3	C15	1.224241
O4	C26	1.447726
O4	C20	1.304192
O5	C20	1.199153
N6	C7	1.448288
N6	H37	1.009689
N6	C15	1.347893
C7	C9	1.535759
C7	C13	1.498331
C7	C8	1.533899
C8	C10	1.524068
C8	H29	1.093297
C8	H28	1.091356
C9	C11	1.524687
C9	H31	1.091434
C9	H30	1.092811
C10	H32	1.092179
C10	C12	1.520359
C10	H33	1.095129
C11	H34	1.095289
C11	H35	1.091994
C11	C12	1.525360
C12	H36	1.102372
C13	C14	1.333523
C14	C15	1.482534
C14	C16	1.466696
C16	C19	1.395417
C16	C18	1.399579
C17	H38	1.096177
C17	H39	1.089751
C17	H40	1.094358
C18	C22	1.393228
C18	C23	1.500204
C19	H41	1.084197
C19	C21	1.389043
C21	C24	1.392631
C21	C25	1.499350
C22	H42	1.083730
C22	C24	1.385202
C23	H43	1.092307
C23	H45	1.091927
C23	H44	1.090746
C24	H46	1.083795
C25	H49	1.089260
C25	H48	1.091666
C25	H47	1.090394
C26	H51	1.087281
C26	C27	1.509000
C26	H50	1.090281
C27	H53	1.089297
C27	H52	1.090313
C27	H54	1.089214

Solvation input


CPCM Dielectric	-0.05249993Eh
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	-1247.55116428	Eh
Nuclear Repulsion	2671.62103302	Eh
Electronic Energy	-3919.17219730	Eh
One Electron Energy	-7010.84387989	Eh
Two Electron Energy	3091.67168259	Eh
Potential Energy	-2489.63222714	Eh
Kinetic Energy	1242.08106286	Eh
Virial Ratio	2.00440398
Dispersion correction	-0.032193754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02363	-4.52491	0.49872
y	5.05077	-3.35089	1.69988
z	1.02247	-0.59389	0.42858
μ [Debye]			4.63278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55116428	Eh
Final Single Point Energy	-1247.58335804
CPCM Dielectric	-0.05249993	Eh
Nuclear Repulsion	2671.62103302	Eh
Dispersion correction	-0.032193754	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License