Spirotetramat_CONF2_octanol

Title:	Spirotetramat_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346852
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_CONF2_octanol
O	6.031623	-0.020768	0.421722
O	-0.008834	1.303824	0.397418
O	0.066285	-3.397878	-0.115645
O	-1.360682	2.941076	0.190769
O	-1.170194	1.497173	-1.527808
N	1.689412	-1.776354	-0.013715
C	1.793995	-0.345657	0.186571
C	2.471274	-0.006051	1.522478
C	2.535122	0.340042	-0.969249
C	3.956065	-0.348615	1.507535
C	4.020302	-0.008972	-0.972487
C	4.670780	0.349231	0.360854
C	0.340177	0.011584	0.194224
C	-0.463384	-1.041629	0.045307
C	0.417704	-2.231378	-0.047249
C	-1.931127	-1.063208	0.055639
C	6.891922	0.782906	-0.346541
C	-2.663371	-1.499086	-1.056310
C	-2.592174	-0.575134	1.181519
C	-0.903030	1.886239	-0.428526
C	-3.979794	-0.514313	1.250226
C	-4.051380	-1.438185	-0.980471
C	-1.993168	-1.979163	-2.308166
C	-4.700942	-0.956975	0.146410
C	-4.669983	-0.000821	2.477930
C	-2.399329	3.703705	-0.460831
C	-3.747281	3.038312	-0.326657
H	1.964513	-0.536025	2.331803
H	2.351108	1.063541	1.714959
H	2.418085	1.422870	-0.869328
H	2.074417	0.054966	-1.917225
H	4.400138	-0.048990	2.459655
H	4.098520	-1.431492	1.423090
H	4.161903	-1.076994	-1.170479
H	4.498772	0.527367	-1.795077
H	4.578629	1.438769	0.506312
H	2.478912	-2.400084	0.060919
H	6.788501	1.847292	-0.101616
H	7.915555	0.482037	-0.120973
H	6.741001	0.669660	-1.425526
H	-2.006204	-0.241844	2.031177
H	-4.639677	-1.761681	-1.831257
H	-1.545797	-2.964577	-2.177233
H	-2.708578	-2.054876	-3.126196
H	-1.198209	-1.303118	-2.626739
H	-5.784141	-0.918801	0.159635
H	-5.588980	0.530272	2.228834
H	-4.943724	-0.817995	3.149193
H	-4.031749	0.679644	3.041449
H	-2.133284	3.878807	-1.503976
H	-2.385041	4.661291	0.055410
H	-4.507817	3.705282	-0.734597
H	-3.996977	2.851504	0.718234
H	-3.805583	2.098966	-0.875535

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	1.411559
O1	C17	1.405786
O2	C13	1.353876
O2	C20	1.349436
O3	C15	1.220203
O4	C20	1.306006
O4	C26	1.443944
O5	C20	1.196315
N6	C7	1.448429
N6	H37	1.008920
N6	C15	1.351078
C7	C13	1.497086
C7	C8	1.535802
C7	C9	1.534722
C8	C10	1.523869
C8	H28	1.092102
C8	H29	1.093396
C9	H30	1.093709
C9	H31	1.091868
C9	C11	1.525641
C10	H33	1.095467
C10	H32	1.092478
C10	C12	1.520751
C11	H34	1.095410
C11	H35	1.092359
C11	C12	1.526181
C12	H36	1.103061
C13	C14	1.333096
C14	C15	1.483370
C14	C16	1.467938
C16	C19	1.393845
C16	C18	1.400929
C17	H39	1.090517
C17	H40	1.095359
C17	H38	1.097088
C18	C22	1.391413
C18	C23	1.498929
C19	H41	1.084602
C19	C21	1.390651
C21	C24	1.390832
C21	C25	1.499097
C22	C24	1.386851
C22	H42	1.083780
C23	H45	1.091094
C23	H43	1.090103
C23	H44	1.089365
C24	H46	1.083952
C25	H47	1.090259
C25	H49	1.089922
C25	H48	1.092383
C26	C27	1.509213
C26	H50	1.090684
C26	H51	1.087971
C27	H53	1.090432
C27	H54	1.089512
C27	H52	1.090724

Solvation input


CPCM Dielectric	-0.04172618Eh
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	-1247.56135955	Eh
Nuclear Repulsion	2654.87625296	Eh
Electronic Energy	-3902.43761250	Eh
One Electron Energy	-6978.17849313	Eh
Two Electron Energy	3075.74088062	Eh
Potential Energy	-2489.65712473	Eh
Kinetic Energy	1242.09576518	Eh
Virial Ratio	2.00440030
Dispersion correction	-0.031277764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81407	-4.39151	0.42256
y	9.74402	-6.47045	3.27357
z	-0.49383	0.76209	0.26825
μ [Debye]			8.41745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56135955	Eh
Final Single Point Energy	-1247.59263731
CPCM Dielectric	-0.04172618	Eh
Nuclear Repulsion	2654.87625296	Eh
Dispersion correction	-0.031277764	Eh

Report data

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