Spirotetramat_CONF77_octanol

Title:	Spirotetramat_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346839
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_CONF77_octanol
O	5.773955	0.313278	-0.073944
O	-0.374753	0.996528	0.793228
O	0.041779	-3.289123	-1.166455
O	-1.272959	2.926234	0.893433
O	-0.848690	2.054927	-1.140751
N	1.551462	-1.656037	-0.591783
C	1.563401	-0.319967	-0.034540
C	2.308449	-0.277614	1.308595
C	2.183146	0.694031	-1.006359
C	3.805871	-0.499722	1.129805
C	3.682654	0.474030	-1.172053
C	4.399919	0.525336	0.167916
C	0.088802	-0.119424	0.163295
C	-0.635442	-1.177048	-0.192933
C	0.319855	-2.190962	-0.713571
C	-2.088299	-1.377637	-0.107965
C	6.618609	0.671614	0.991626
C	-2.629168	-2.290214	0.805351
C	-2.925349	-0.638852	-0.941421
C	-0.841011	2.018881	0.057547
C	-4.307659	-0.774162	-0.897279
C	-4.014513	-2.425803	0.841629
C	-1.762184	-3.089947	1.731458
C	-4.839981	-1.684950	0.010662
C	-5.193651	0.024912	-1.805645
C	-1.876559	4.117171	0.345643
C	-0.851126	5.127157	-0.106657
H	1.888547	-1.028244	1.981643
H	2.141139	0.698472	1.772647
H	2.014295	1.702250	-0.618136
H	1.679876	0.631729	-1.972645
H	4.284053	-0.437135	2.110075
H	4.001281	-1.508524	0.750219
H	3.877024	-0.489926	-1.655191
H	4.082550	1.242333	-1.837874
H	4.253278	1.529132	0.600650
H	2.383638	-2.127870	-0.912345
H	6.512039	0.019761	1.865411
H	7.647837	0.591350	0.640249
H	6.450778	1.704927	1.319314
H	-2.483538	0.051499	-1.649183
H	-4.457564	-3.121939	1.544321
H	-1.013972	-2.469176	2.228121
H	-2.358962	-3.570268	2.506594
H	-1.225103	-3.878614	1.201593
H	-5.914358	-1.815754	0.074207
H	-4.642225	0.823844	-2.300898
H	-5.632226	-0.601898	-2.585032
H	-6.020750	0.479867	-1.258865
H	-2.469018	4.511699	1.168647
H	-2.560128	3.845707	-0.459950
H	-1.371291	6.036855	-0.409601
H	-0.270882	4.779681	-0.960662
H	-0.166860	5.390833	0.699990

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	1.411184
O1	C17	1.406159
O2	C20	1.343067
O2	C13	1.362735
O3	C15	1.219995
O4	C26	1.443169
O4	C20	1.307124
O5	C20	1.198865
N6	C7	1.447669
N6	C15	1.348270
N6	H37	1.008912
C7	C13	1.501266
C7	C8	1.536523
C7	C9	1.535157
C8	C10	1.524326
C8	H28	1.092134
C8	H29	1.093655
C9	C11	1.524591
C9	H30	1.093496
C9	H31	1.091270
C10	H33	1.095423
C10	H32	1.092476
C10	C12	1.526063
C11	H35	1.092485
C11	C12	1.520730
C11	H34	1.095634
C12	H36	1.102891
C13	C14	1.330412
C14	C16	1.469098
C14	C15	1.487171
C16	C18	1.399815
C16	C19	1.393235
C17	H40	1.096942
C17	H39	1.090513
C17	H38	1.095340
C18	C23	1.499636
C18	C22	1.392437
C19	C21	1.389618
C19	H41	1.082917
C21	C24	1.391854
C21	C25	1.499543
C22	H42	1.083825
C22	C24	1.385917
C23	H43	1.091720
C23	H45	1.091425
C23	H44	1.089811
C24	H46	1.084174
C25	H48	1.092100
C25	H49	1.090892
C25	H47	1.089788
C26	C27	1.508695
C26	H50	1.088116
C26	H51	1.090843
C27	H53	1.089379
C27	H52	1.090824
C27	H54	1.090149

Solvation input


CPCM Dielectric	-0.04197080Eh
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	-1247.56056483	Eh
Nuclear Repulsion	2620.34802311	Eh
Electronic Energy	-3867.90858794	Eh
One Electron Energy	-6908.87278564	Eh
Two Electron Energy	3040.96419770	Eh
Potential Energy	-2489.63946205	Eh
Kinetic Energy	1242.07889722	Eh
Virial Ratio	2.00441330
Dispersion correction	-0.029071683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92488	-9.32785	0.59703
y	12.26823	-9.33793	2.93029
z	4.17859	-2.42843	1.75016
μ [Debye]			8.80729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56056483	Eh
Final Single Point Energy	-1247.58963652
CPCM Dielectric	-0.0419708	Eh
Nuclear Repulsion	2620.34802311	Eh
Dispersion correction	-0.029071683	Eh

Report data

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