Spirotetramat_CONF29_octanol

Title:	Spirotetramat_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346847
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_CONF29_octanol
O	5.947667	0.077451	-0.145394
O	-0.140644	1.292843	-0.445421
O	0.098873	-3.425414	-0.152754
O	-1.540631	2.878335	-0.161543
O	-1.367740	1.313541	1.449440
N	1.661383	-1.742967	-0.149970
C	1.718149	-0.299381	-0.241473
C	2.356159	0.324773	1.007690
C	2.473415	0.161876	-1.495518
C	3.842826	-0.002811	1.097247
C	3.961428	-0.157016	-1.403461
C	4.586486	0.450376	-0.156542
C	0.252174	0.003657	-0.306291
C	-0.513343	-1.085548	-0.244994
C	0.409036	-2.245483	-0.171225
C	-1.977147	-1.177205	-0.288499
C	6.750215	0.795244	0.758767
C	-2.700398	-1.715286	0.784628
C	-2.646383	-0.670007	-1.399947
C	-1.071525	1.793297	0.394145
C	-4.034342	-0.694824	-1.496020
C	-4.086843	-1.743260	0.679634
C	-2.029333	-2.216472	2.028447
C	-4.744762	-1.247703	-0.436485
C	-4.729499	-0.162696	-2.713919
C	-2.552690	3.617406	0.555821
C	-1.966762	4.490025	1.637697
H	1.833601	-0.026703	1.899769
H	2.224112	1.409687	0.965270
H	2.339681	1.241195	-1.607808
H	2.037858	-0.309102	-2.379096
H	4.250805	0.482813	1.986631
H	3.988282	-1.079840	1.234530
H	4.118847	-1.241121	-1.399429
H	4.464337	0.226304	-2.294363
H	4.505201	1.548150	-0.226620
H	2.480837	-2.330819	-0.161196
H	7.789707	0.534197	0.557125
H	6.642449	1.879932	0.634988
H	6.542777	0.553285	1.806726
H	-2.066832	-0.254261	-2.217139
H	-4.668693	-2.148684	1.499324
H	-1.677239	-3.242372	1.913098
H	-1.167821	-1.607552	2.305669
H	-2.721126	-2.207843	2.870178
H	-5.827404	-1.282601	-0.474034
H	-4.727768	-0.896909	-3.522756
H	-5.769790	0.086067	-2.505043
H	-4.240597	0.734260	-3.095320
H	-3.298258	2.926750	0.951837
H	-3.029690	4.221757	-0.213025
H	-1.500181	3.910716	2.433569
H	-2.770645	5.076303	2.084113
H	-1.232472	5.187698	1.234639

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	1.411386
O1	C17	1.405993
O2	C13	1.354867
O2	C20	1.349765
O3	C15	1.220155
O4	C26	1.443988
O4	C20	1.306199
O5	C20	1.196477
N6	H37	1.008564
N6	C7	1.447597
N6	C15	1.349573
C7	C9	1.534866
C7	C13	1.498371
C7	C8	1.535263
C8	H29	1.093743
C8	C10	1.524962
C8	H28	1.091974
C9	H30	1.093354
C9	H31	1.091898
C9	C11	1.524582
C10	H33	1.095443
C10	H32	1.092374
C10	C12	1.526563
C11	H34	1.095482
C11	H35	1.092501
C11	C12	1.521325
C12	H36	1.103008
C13	C14	1.332719
C14	C15	1.483804
C14	C16	1.467316
C16	C19	1.392998
C16	C18	1.401508
C17	H39	1.097034
C17	H40	1.095351
C17	H38	1.090573
C18	C22	1.390696
C18	C23	1.499534
C19	H41	1.084678
C19	C21	1.391501
C21	C24	1.390319
C21	C25	1.499894
C22	H42	1.083886
C22	C24	1.387139
C23	H44	1.090797
C23	H43	1.090755
C23	H45	1.089570
C24	H46	1.083855
C25	H48	1.089825
C25	H49	1.090423
C25	H47	1.092378
C26	C27	1.508387
C26	H50	1.090736
C26	H51	1.088069
C27	H52	1.089362
C27	H53	1.090521
C27	H54	1.090131

Solvation input


CPCM Dielectric	-0.04236511Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.56117537	Eh
Nuclear Repulsion	2636.15666375	Eh
Electronic Energy	-3883.71783912	Eh
One Electron Energy	-6940.78410894	Eh
Two Electron Energy	3057.06626982	Eh
Potential Energy	-2489.65199378	Eh
Kinetic Energy	1242.09081841	Eh
Virial Ratio	2.00440415
Dispersion correction	-0.029553855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.09400	-7.60177	0.49224
y	12.45759	-9.04522	3.41236
z	4.43344	-4.31501	0.11843
μ [Debye]			8.76849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56117537	Eh
Final Single Point Energy	-1247.59072922
CPCM Dielectric	-0.04236511	Eh
Nuclear Repulsion	2636.15666375	Eh
Dispersion correction	-0.029553855	Eh

Report data

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