Spirotetramat_CONF21_water

Title:	Spirotetramat_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346828
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_CONF21_water
O	6.044955	-0.184699	0.106882
O	0.047616	1.119263	0.889623
O	-0.016243	-3.062056	-1.339898
O	-1.227912	2.778886	1.320014
O	-1.264302	1.921692	-0.763016
N	1.649096	-1.633562	-0.661127
C	1.793127	-0.365266	0.022835
C	2.545558	-0.518864	1.352669
C	2.492788	0.680654	-0.855342
C	4.014801	-0.857343	1.130620
C	3.962514	0.335044	-1.070732
C	4.690972	0.192882	0.262992
C	0.350232	-0.029428	0.235846
C	-0.481781	-0.965604	-0.222125
C	0.370271	-2.024793	-0.815936
C	-1.946508	-1.015589	-0.203566
C	6.883801	0.846111	-0.362912
C	-2.675895	-0.931500	0.987208
C	-2.612405	-1.130982	-1.426973
C	-0.880019	1.951020	0.371009
C	-3.996160	-1.134047	-1.511826
C	-4.068686	-0.933325	0.893862
C	-2.030896	-0.840986	2.339435
C	-4.718321	-1.024671	-0.323388
C	-4.699170	-1.254270	-2.830791
C	-2.324310	3.681641	1.050319
C	-3.655156	2.974841	1.140659
H	2.060758	-1.286086	1.959423
H	2.471673	0.421967	1.903990
H	2.418554	1.654318	-0.363698
H	1.974840	0.764187	-1.812230
H	4.515080	-0.920660	2.099270
H	4.113194	-1.841221	0.659765
H	4.056831	-0.598276	-1.635673
H	4.417056	1.119076	-1.679971
H	4.639451	1.161021	0.787521
H	2.436695	-2.203643	-0.930701
H	6.668242	1.136284	-1.395979
H	6.814886	1.743753	0.262329
H	7.910300	0.481954	-0.324372
H	-2.029107	-1.194558	-2.338282
H	-4.654375	-0.865904	1.803110
H	-1.893868	0.195756	2.653830
H	-2.659370	-1.315111	3.092956
H	-1.055305	-1.325001	2.369601
H	-5.801733	-1.019551	-0.351946
H	-3.992854	-1.279457	-3.659506
H	-5.298303	-2.165070	-2.878767
H	-5.379156	-0.417604	-2.997243
H	-2.180783	4.161757	0.082150
H	-2.233840	4.443280	1.821013
H	-3.778730	2.484304	2.106229
H	-3.789790	2.235618	0.351578
H	-4.450081	3.713850	1.038786

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	1.414287
O1	C17	1.409588
O2	C13	1.355910
O2	C20	1.349551
O3	C15	1.224681
O4	C26	1.445611
O4	C20	1.306523
O5	C20	1.197725
N6	C7	1.448145
N6	C15	1.346262
N6	H37	1.008947
C7	C8	1.535644
C7	C13	1.496699
C7	C9	1.534493
C8	C10	1.523991
C8	H28	1.091701
C8	H29	1.092967
C9	C11	1.525101
C9	H31	1.091276
C9	H30	1.093273
C10	C12	1.520841
C10	H32	1.092049
C10	H33	1.095172
C11	C12	1.526329
C11	H35	1.092010
C11	H34	1.095053
C12	H36	1.102306
C13	C14	1.333570
C14	C15	1.483403
C14	C16	1.465697
C16	C18	1.398935
C16	C19	1.397662
C17	H39	1.096101
C17	H40	1.089860
C17	H38	1.094483
C18	C22	1.395917
C18	C23	1.500911
C19	H41	1.083865
C19	C21	1.386358
C21	C25	1.499448
C21	C24	1.394942
C22	H42	1.083655
C22	C24	1.382775
C23	H43	1.091996
C23	H44	1.089756
C23	H45	1.089476
C24	H46	1.083800
C25	H47	1.089167
C25	H48	1.091246
C25	H49	1.090916
C26	C27	1.509596
C26	H51	1.087312
C26	H50	1.090166
C27	H52	1.090056
C27	H53	1.089599
C27	H54	1.090146

Solvation input


CPCM Dielectric	-0.05477856Eh
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	-1247.55355338	Eh
Nuclear Repulsion	2652.52287531	Eh
Electronic Energy	-3900.07642869	Eh
One Electron Energy	-6973.53040930	Eh
Two Electron Energy	3073.45398061	Eh
Potential Energy	-2489.63590099	Eh
Kinetic Energy	1242.08234760	Eh
Virial Ratio	2.00440487
Dispersion correction	-0.031193151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90648	-4.34434	0.56213
y	8.79138	-5.60614	3.18524
z	2.54426	-1.02996	1.51430
μ [Debye]			9.07776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55355338	Eh
Final Single Point Energy	-1247.58474653
CPCM Dielectric	-0.05477856	Eh
Nuclear Repulsion	2652.52287531	Eh
Dispersion correction	-0.031193151	Eh

Report data

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