Spirotetramat_CONF111_water

Title:	Spirotetramat_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346834
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_CONF111_water
O	5.848107	0.241466	-0.052916
O	-0.311400	1.041070	0.695340
O	0.070521	-3.310770	-1.121917
O	-1.241538	2.964087	0.676266
O	-0.690327	2.032238	-1.296909
N	1.600615	-1.690600	-0.562966
C	1.626387	-0.335102	-0.050868
C	2.354761	-0.253958	1.299121
C	2.274913	0.633747	-1.049178
C	3.851314	-0.503490	1.148327
C	3.771472	0.381904	-1.188586
C	4.470100	0.478018	0.157849
C	0.153228	-0.104577	0.114858
C	-0.583518	-1.159323	-0.223561
C	0.363214	-2.202065	-0.692523
C	-2.039891	-1.338673	-0.150541
C	6.676779	0.656570	1.009221
C	-2.595800	-2.214350	0.789551
C	-2.864447	-0.618068	-1.012341
C	-0.751989	2.033194	-0.097744
C	-4.248652	-0.738433	-0.971548
C	-3.982553	-2.336549	0.820899
C	-1.743371	-2.986743	1.751407
C	-4.795545	-1.614685	-0.038499
C	-5.123922	0.039886	-1.907903
C	-1.814545	4.124546	0.030828
C	-2.332695	5.035898	1.110713
H	1.916213	-0.971630	1.995095
H	2.195752	0.741750	1.721174
H	2.119896	1.655832	-0.694008
H	1.782395	0.548494	-2.018649
H	4.317515	-0.410447	2.131512
H	4.036478	-1.527426	0.807056
H	3.954590	-0.604365	-1.628176
H	4.189823	1.116872	-1.879627
H	4.329581	1.498877	0.548810
H	2.433507	-2.185846	-0.845285
H	7.711507	0.530840	0.690693
H	6.520807	1.712436	1.258403
H	6.531374	0.068843	1.920961
H	-2.413718	0.047050	-1.738411
H	-4.435470	-3.002595	1.545651
H	-1.222191	-3.809608	1.259690
H	-0.982741	-2.357502	2.216490
H	-2.349530	-3.417989	2.546935
H	-5.871355	-1.730631	0.023549
H	-4.561327	0.810373	-2.433677
H	-5.574350	-0.609617	-2.660982
H	-5.942423	0.526152	-1.376151
H	-2.618367	3.801062	-0.631757
H	-1.046894	4.617239	-0.567095
H	-2.776689	5.913883	0.642880
H	-1.534558	5.377333	1.769424
H	-3.103266	4.552929	1.711085

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	1.413960
O1	C17	1.409661
O2	C13	1.365777
O2	C20	1.344400
O3	C15	1.224449
O4	C20	1.305876
O4	C26	1.446234
O5	C20	1.200750
N6	C7	1.449235
N6	C15	1.345192
N6	H37	1.009298
C7	C13	1.500268
C7	C8	1.536094
C7	C9	1.534887
C8	C10	1.524689
C8	H28	1.091676
C8	H29	1.093091
C9	C11	1.523991
C9	H30	1.093085
C9	H31	1.090741
C10	H33	1.095078
C10	H32	1.092087
C10	C12	1.525549
C11	H35	1.092123
C11	C12	1.519936
C11	H34	1.095216
C12	H36	1.102157
C13	C14	1.330343
C14	C15	1.484432
C14	C16	1.469190
C16	C18	1.399864
C16	C19	1.393508
C17	H39	1.096026
C17	H38	1.089922
C17	H40	1.094457
C18	C23	1.499464
C18	C22	1.392480
C19	C21	1.390027
C19	H41	1.082920
C21	C25	1.499546
C21	C24	1.391937
C22	H42	1.083520
C22	C24	1.385860
C23	H44	1.091240
C23	H43	1.091110
C23	H45	1.089159
C24	H46	1.083818
C25	H47	1.089312
C25	H49	1.090486
C25	H48	1.091727
C26	C27	1.505056
C26	H51	1.090663
C26	H50	1.090775
C27	H52	1.089429
C27	H54	1.089718
C27	H53	1.089725

Solvation input


CPCM Dielectric	-0.05292867Eh
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	-1247.55361809	Eh
Nuclear Repulsion	2612.46662313	Eh
Electronic Energy	-3860.02024122	Eh
One Electron Energy	-6893.17129867	Eh
Two Electron Energy	3033.15105745	Eh
Potential Energy	-2489.62698518	Eh
Kinetic Energy	1242.07336709	Eh
Virial Ratio	2.00441218
Dispersion correction	-0.028717889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14560	-6.61994	0.52566
y	12.09573	-8.94617	3.14956
z	6.51252	-4.62888	1.88363
μ [Debye]			9.42322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55361809	Eh
Final Single Point Energy	-1247.58233598
CPCM Dielectric	-0.05292867	Eh
Nuclear Repulsion	2612.46662313	Eh
Dispersion correction	-0.028717889	Eh

Report data

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