Spirotetramat_CONF41_water

Title:	Spirotetramat_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346824
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_CONF41_water
O	5.944917	-0.022297	0.112715
O	-0.093819	0.954729	0.999340
O	0.003718	-3.078344	-1.489565
O	-1.349275	2.602401	1.507825
O	-1.432134	1.816058	-0.602011
N	1.610362	-1.624690	-0.728066
C	1.703795	-0.396278	0.034733
C	2.472345	-0.600640	1.348046
C	2.349815	0.733772	-0.778743
C	3.955400	-0.852251	1.100099
C	3.833310	0.473890	-1.020300
C	4.576030	0.281572	0.298679
C	0.248609	-0.136971	0.272907
C	-0.545405	-1.074505	-0.246080
C	0.348855	-2.058485	-0.905190
C	-2.006962	-1.191644	-0.230371
C	6.734972	1.074487	-0.287818
C	-2.735209	-1.222251	0.963991
C	-2.672063	-1.263485	-1.457346
C	-1.022412	1.809415	0.523893
C	-4.054282	-1.341646	-1.540917
C	-4.125179	-1.303846	0.871918
C	-2.092906	-1.170286	2.319297
C	-4.774909	-1.356107	-0.347498
C	-4.755241	-1.422497	-2.863702
C	-2.341600	3.623414	1.254190
C	-1.750735	4.833868	0.577448
H	2.029880	-1.430118	1.903086
H	2.356986	0.295543	1.962957
H	2.232608	1.670045	-0.226741
H	1.823245	0.851924	-1.727126
H	4.463527	-0.951267	2.061565
H	4.097962	-1.798439	0.567844
H	3.968913	-0.414750	-1.645365
H	4.246207	1.316971	-1.578085
H	4.483803	1.210864	0.884001
H	2.419852	-2.146337	-1.028585
H	6.499755	1.426132	-1.297294
H	6.632727	1.922637	0.398826
H	7.776176	0.752634	-0.279284
H	-2.091959	-1.231885	-2.372095
H	-4.709225	-1.329573	1.784075
H	-2.694784	-1.715111	3.045928
H	-1.093194	-1.602495	2.325277
H	-2.009816	-0.145323	2.685899
H	-5.856719	-1.414352	-0.372772
H	-5.171783	-2.417895	-3.028474
H	-5.585717	-0.717885	-2.918478
H	-4.078705	-1.209196	-3.690087
H	-2.713718	3.875444	2.244190
H	-3.164948	3.196619	0.681539
H	-1.400377	4.618836	-0.431267
H	-0.925807	5.249112	1.155332
H	-2.523376	5.599580	0.503982

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	1.414486
O1	C17	1.409805
O2	C13	1.355275
O2	C20	1.348637
O3	C15	1.225041
O4	C26	1.446204
O4	C20	1.305292
O5	C20	1.198155
N6	C7	1.448996
N6	C15	1.345716
N6	H37	1.008812
C7	C8	1.535325
C7	C13	1.497175
C7	C9	1.534959
C8	C10	1.524545
C8	H28	1.091732
C8	H29	1.092963
C9	H31	1.091177
C9	C11	1.525335
C9	H30	1.093184
C10	C12	1.520858
C10	H32	1.091977
C10	H33	1.094939
C11	C12	1.525885
C11	H35	1.091968
C11	H34	1.094886
C12	H36	1.102130
C13	C14	1.333708
C14	C15	1.484030
C14	C16	1.466328
C16	C18	1.399207
C16	C19	1.397494
C17	H40	1.089848
C17	H38	1.094542
C17	H39	1.096035
C18	C22	1.395404
C18	C23	1.500702
C19	C21	1.386947
C19	H41	1.083644
C21	C25	1.499213
C21	C24	1.394188
C22	H42	1.083421
C22	C24	1.382699
C23	H45	1.091719
C23	H44	1.089158
C23	H43	1.089534
C24	H46	1.083672
C25	H49	1.089087
C25	H47	1.091547
C25	H48	1.090490
C26	H51	1.089947
C26	H50	1.087240
C26	C27	1.507415
C27	H54	1.090269
C27	H52	1.089264
C27	H53	1.089442

Solvation input


CPCM Dielectric	-0.05565814Eh
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	-1247.55362798	Eh
Nuclear Repulsion	2632.18302341	Eh
Electronic Energy	-3879.73665139	Eh
One Electron Energy	-6932.87449496	Eh
Two Electron Energy	3053.13784357	Eh
Potential Energy	-2489.63836248	Eh
Kinetic Energy	1242.08473450	Eh
Virial Ratio	2.00440300
Dispersion correction	-0.029464780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.44795	-7.78381	0.66415
y	12.89792	-9.57015	3.32777
z	1.61378	0.03250	1.64628
μ [Debye]			9.58678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55362798	Eh
Final Single Point Energy	-1247.58309276
CPCM Dielectric	-0.05565814	Eh
Nuclear Repulsion	2632.18302341	Eh
Dispersion correction	-0.029464780	Eh

Report data

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