Spirotetramat_CONF106_water

Title:	Spirotetramat_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346835
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_CONF106_water
O	5.837717	0.035004	0.300182
O	-0.275904	1.064692	1.078469
O	-0.097487	-3.150562	-1.060770
O	-0.616673	2.123077	-0.823850
O	-0.987162	3.143515	1.148516
N	1.501043	-1.614926	-0.455772
C	1.588580	-0.307152	0.163321
C	2.331140	-0.370220	1.507848
C	2.271869	0.712187	-0.758599
C	3.814765	-0.664809	1.323232
C	3.755904	0.406216	-0.935288
C	4.466814	0.364109	0.413292
C	0.127683	-0.037053	0.379823
C	-0.652342	-1.042633	-0.007397
C	0.244345	-2.079880	-0.573835
C	-2.110237	-1.180688	0.106202
C	6.636998	1.067607	-0.231050
C	-2.663507	-2.082750	1.025716
C	-2.936453	-0.400568	-0.695134
C	-0.660937	2.203422	0.479135
C	-4.324113	-0.479519	-0.612313
C	-4.049285	-2.164734	1.097859
C	-1.801745	-2.928092	1.914568
C	-4.867212	-1.379642	0.296406
C	-5.189907	0.399423	-1.463914
C	-1.005587	3.281089	-1.599165
C	-2.502149	3.388197	-1.746366
H	1.867399	-1.126045	2.144935
H	2.215570	0.592076	2.013133
H	2.166568	1.707803	-0.319531
H	1.770522	0.730635	-1.727039
H	4.300244	-0.659388	2.301559
H	3.956446	-1.667030	0.905238
H	3.893293	-0.551287	-1.448880
H	4.189164	1.173090	-1.580806
H	4.367903	1.355887	0.884389
H	2.309352	-2.119018	-0.788984
H	6.434470	1.264833	-1.288359
H	6.507787	2.006730	0.319308
H	7.678930	0.760821	-0.140782
H	-2.487743	0.275598	-1.412007
H	-4.500792	-2.853473	1.801880
H	-2.391226	-3.380834	2.710180
H	-1.326409	-3.739683	1.361614
H	-1.004127	-2.347213	2.379819
H	-5.943425	-1.470089	0.384481
H	-6.227082	0.066282	-1.455581
H	-5.174327	1.431303	-1.107032
H	-4.850114	0.414883	-2.499904
H	-0.530726	3.119782	-2.563786
H	-0.573617	4.177484	-1.155140
H	-2.924006	2.493743	-2.204033
H	-2.723202	4.230468	-2.402577
H	-3.002996	3.568997	-0.796096

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	1.414383
O1	C17	1.409726
O2	C13	1.365588
O2	C20	1.343189
O3	C15	1.224873
O4	C20	1.306210
O4	C26	1.446845
O5	C20	1.199278
N6	C7	1.449556
N6	C15	1.345143
N6	H37	1.009209
C7	C8	1.537246
C7	C13	1.501348
C7	C9	1.534885
C8	C10	1.523814
C8	H28	1.091882
C8	H29	1.093016
C9	C11	1.525515
C9	H31	1.090672
C9	H30	1.093216
C10	C12	1.520471
C10	H32	1.092174
C10	H33	1.095098
C11	C12	1.525069
C11	H35	1.092018
C11	H34	1.095201
C12	H36	1.102424
C13	C14	1.330252
C14	C16	1.468816
C14	C15	1.483503
C16	C18	1.401902
C16	C19	1.390453
C17	H39	1.096148
C17	H40	1.089903
C17	H38	1.094449
C18	C23	1.499098
C18	C22	1.390074
C19	C21	1.392370
C19	H41	1.082796
C21	C24	1.389586
C21	C25	1.499121
C22	H42	1.083451
C22	C24	1.388417
C23	H45	1.090905
C23	H44	1.091046
C23	H43	1.088789
C24	H46	1.083592
C25	H47	1.089396
C25	H49	1.090401
C25	H48	1.091963
C26	H50	1.087201
C26	C27	1.507593
C26	H51	1.089624
C27	H53	1.090366
C27	H52	1.089711
C27	H54	1.089288

Solvation input


CPCM Dielectric	-0.05695444Eh
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	-1247.55063438	Eh
Nuclear Repulsion	2650.92339652	Eh
Electronic Energy	-3898.47403090	Eh
One Electron Energy	-6969.09989326	Eh
Two Electron Energy	3070.62586236	Eh
Potential Energy	-2489.62702742	Eh
Kinetic Energy	1242.07639304	Eh
Virial Ratio	2.00440733
Dispersion correction	-0.031097278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53721	-6.39726	1.13995
y	8.99354	-6.53540	2.45814
z	-5.26978	4.19331	-1.07648
μ [Debye]			7.41088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55063438	Eh
Final Single Point Energy	-1247.58173166
CPCM Dielectric	-0.05695444	Eh
Nuclear Repulsion	2650.92339652	Eh
Dispersion correction	-0.031097278	Eh

Report data

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