Spirotetramat_CONF55_water

Title:	Spirotetramat_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346822
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_CONF55_water
O	5.900198	0.121560	0.495085
O	-0.152996	1.129431	-0.750076
O	-0.013445	-3.303083	0.891653
O	-1.150723	3.015786	-0.737067
O	-0.756813	2.005503	1.238775
N	1.593775	-1.704786	0.514938
C	1.687817	-0.325159	0.078945
C	2.261285	0.576046	1.181660
C	2.534507	-0.188052	-1.194013
C	3.732962	0.276542	1.442323
C	4.004557	-0.490875	-0.925397
C	4.555261	0.415036	0.171522
C	0.239115	-0.051936	-0.190340
C	-0.546882	-1.096684	0.054621
C	0.337513	-2.184832	0.537872
C	-2.001044	-1.220363	-0.116719
C	6.834005	0.554223	-0.468379
C	-2.527548	-1.999417	-1.152825
C	-2.852510	-0.537312	0.749350
C	-0.707696	2.064228	0.040952
C	-4.234491	-0.593202	0.613863
C	-3.913358	-2.065169	-1.274767
C	-1.640422	-2.726754	-2.117924
C	-4.752949	-1.376408	-0.413566
C	-5.134016	0.175431	1.534984
C	-1.899926	4.088511	-0.122695
C	-3.334248	3.687598	0.118284
H	1.680074	0.453597	2.096701
H	2.158871	1.618603	0.869017
H	2.438325	0.835217	-1.566382
H	2.143013	-0.850264	-1.968680
H	4.104589	0.966743	2.202769
H	3.851317	-0.733325	1.849135
H	4.133156	-1.538027	-0.631428
H	4.560282	-0.356660	-1.855872
H	4.482310	1.458746	-0.175330
H	2.391851	-2.235764	0.830771
H	6.763521	0.003072	-1.411403
H	6.724553	1.621824	-0.691193
H	7.831426	0.392370	-0.059579
H	-2.427335	0.046364	1.555739
H	-4.343366	-2.661289	-2.070771
H	-0.877619	-2.070344	-2.540087
H	-1.118442	-3.558261	-1.641544
H	-2.219014	-3.137828	-2.944077
H	-5.826256	-1.446140	-0.547079
H	-5.712581	0.923033	0.989673
H	-5.850644	-0.478998	2.033332
H	-4.565767	0.694798	2.305660
H	-1.837421	4.902237	-0.841471
H	-1.405030	4.409026	0.793678
H	-3.824874	3.390924	-0.808322
H	-3.874098	4.544592	0.521243
H	-3.423560	2.873091	0.837561

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	1.414099
O1	C17	1.409771
O2	C13	1.364802
O2	C20	1.344345
O3	C15	1.224262
O4	C20	1.306541
O4	C26	1.445509
O5	C20	1.200267
N6	C7	1.449933
N6	C15	1.345052
N6	H37	1.009264
C7	C13	1.498634
C7	C9	1.534961
C7	C8	1.535258
C8	C10	1.524297
C8	H29	1.093233
C8	H28	1.090917
C9	C11	1.524763
C9	H31	1.091742
C9	H30	1.093156
C10	C12	1.519964
C10	H32	1.092137
C10	H33	1.095142
C11	H34	1.095209
C11	H35	1.092075
C11	C12	1.525510
C12	H36	1.102252
C13	C14	1.330149
C14	C15	1.483156
C14	C16	1.469436
C16	C18	1.399159
C16	C19	1.393423
C17	H39	1.096083
C17	H40	1.090029
C17	H38	1.094545
C18	C23	1.499142
C18	C22	1.392718
C19	H41	1.082458
C19	C21	1.389731
C21	C24	1.392056
C21	C25	1.499469
C22	H42	1.083461
C22	C24	1.385991
C23	H43	1.091313
C23	H44	1.091240
C23	H45	1.089165
C24	H46	1.083825
C25	H49	1.089307
C25	H47	1.091334
C25	H48	1.090955
C26	H50	1.087518
C26	C27	1.508669
C26	H51	1.089675
C27	H53	1.090070
C27	H52	1.089646
C27	H54	1.090302

Solvation input


CPCM Dielectric	-0.05217413Eh
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	-1247.55281777	Eh
Nuclear Repulsion	2635.36317688	Eh
Electronic Energy	-3882.91599464	Eh
One Electron Energy	-6939.01652266	Eh
Two Electron Energy	3056.10052802	Eh
Potential Energy	-2489.64068504	Eh
Kinetic Energy	1242.08786727	Eh
Virial Ratio	2.00439981
Dispersion correction	-0.030225470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57495	-4.98223	0.59271
y	9.64839	-6.50649	3.14190
z	-3.01741	1.36811	-1.64930
μ [Debye]			9.14447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55281777	Eh
Final Single Point Energy	-1247.58304324
CPCM Dielectric	-0.05217413	Eh
Nuclear Repulsion	2635.36317688	Eh
Dispersion correction	-0.030225470	Eh

Report data

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