Spirotetramat_CONF125_water

Title:	Spirotetramat_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346832
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_CONF125_water
O	5.783750	0.299056	-0.192079
O	-0.264898	1.065698	1.156503
O	-0.149884	-3.078313	-1.126052
O	-0.774092	2.129556	-0.702163
O	-1.266304	3.021765	1.302746
N	1.461254	-1.547709	-0.540405
C	1.561882	-0.250705	0.099463
C	2.401756	-0.311181	1.383968
C	2.145894	0.804075	-0.852329
C	3.877267	-0.556522	1.087416
C	3.622209	0.551899	-1.137651
C	4.428278	0.514137	0.150564
C	0.113457	-0.014138	0.410015
C	-0.675713	-1.011137	0.018266
C	0.203972	-2.019362	-0.622387
C	-2.129103	-1.161213	0.177403
C	6.692666	0.556703	0.854848
C	-2.646010	-2.068495	1.111205
C	-2.987191	-0.388032	-0.599141
C	-0.816841	2.158672	0.601931
C	-4.370010	-0.477088	-0.471519
C	-4.029160	-2.163424	1.225726
C	-1.747521	-2.902780	1.974029
C	-4.877514	-1.384138	0.452222
C	-5.273070	0.404017	-1.281235
C	-1.386411	3.217279	-1.430852
C	-1.156977	2.959275	-2.895224
H	2.009942	-1.089229	2.042055
H	2.294849	0.640281	1.911343
H	2.037632	1.788580	-0.390167
H	1.575745	0.817810	-1.782425
H	4.420751	-0.564029	2.034525
H	4.019701	-1.543585	0.634791
H	3.752218	-0.391004	-1.679282
H	3.995344	1.344560	-1.789666
H	4.329619	1.491716	0.650205
H	2.259094	-2.032680	-0.923557
H	7.699454	0.497841	0.441391
H	6.553848	1.558262	1.277862
H	6.621346	-0.168461	1.671521
H	-2.568989	0.292260	-1.330993
H	-4.452637	-2.858161	1.941148
H	-1.003662	-2.294218	2.490630
H	-2.320882	-3.438297	2.729240
H	-1.202598	-3.647109	1.391169
H	-5.949782	-1.483891	0.573498
H	-6.238985	-0.067210	-1.460998
H	-5.465122	1.346679	-0.764154
H	-4.831853	0.651481	-2.246656
H	-0.932148	4.157495	-1.117740
H	-2.450355	3.244831	-1.193573
H	-1.604194	2.017884	-3.213698
H	-0.095405	2.945826	-3.140070
H	-1.621337	3.760253	-3.469350

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	1.414556
O1	C17	1.410165
O2	C13	1.366178
O2	C20	1.344166
O3	C15	1.224855
O4	C20	1.305119
O4	C26	1.445359
O5	C20	1.199203
N6	C7	1.449750
N6	C15	1.345338
N6	H37	1.009233
C7	C13	1.500114
C7	C8	1.535903
C7	C9	1.536079
C8	C10	1.524883
C8	H28	1.091767
C8	H29	1.093084
C9	C11	1.524634
C9	H30	1.092961
C9	H31	1.091026
C10	H33	1.095194
C10	H32	1.091992
C10	C12	1.525652
C11	C12	1.520089
C11	H35	1.092092
C11	H34	1.095140
C12	H36	1.102286
C13	C14	1.330513
C14	C16	1.469758
C14	C15	1.483509
C16	C18	1.400835
C16	C19	1.391813
C17	H39	1.096053
C17	H38	1.089969
C17	H40	1.094488
C18	C23	1.499260
C18	C22	1.391126
C19	C21	1.391548
C19	H41	1.083189
C21	C24	1.390539
C21	C25	1.499168
C22	H42	1.083430
C22	C24	1.387552
C23	H43	1.091124
C23	H45	1.091189
C23	H44	1.088974
C24	H46	1.083705
C25	H47	1.089661
C25	H48	1.092185
C25	H49	1.089931
C26	C27	1.504524
C26	H50	1.090138
C26	H51	1.090430
C27	H52	1.089792
C27	H54	1.089411
C27	H53	1.089525

Solvation input


CPCM Dielectric	-0.05717413Eh
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	-1247.55134498	Eh
Nuclear Repulsion	2652.35237726	Eh
Electronic Energy	-3899.90372225	Eh
One Electron Energy	-6971.91110600	Eh
Two Electron Energy	3072.00738376	Eh
Potential Energy	-2489.62113995	Eh
Kinetic Energy	1242.06979497	Eh
Virial Ratio	2.00441324
Dispersion correction	-0.030769955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.22026	-9.00926	1.21100
y	6.73776	-4.70450	2.03326
z	-4.26743	4.02472	-0.24271
μ [Debye]			6.04691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55134498	Eh
Final Single Point Energy	-1247.58211494
CPCM Dielectric	-0.05717413	Eh
Nuclear Repulsion	2652.35237726	Eh
Dispersion correction	-0.030769955	Eh

Report data

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