Spirotetramat_CONF9_octanol

Title:	Spirotetramat_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346838
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_CONF9_octanol
O	5.244663	0.270992	0.489896
O	0.469026	1.128948	-0.504719
O	-0.447412	-3.450004	0.308813
O	-0.948768	1.540232	1.136012
O	-0.416850	3.131419	-0.363361
N	1.437472	-2.147120	0.421624
C	1.854294	-0.785323	0.168885
C	2.475076	-0.165158	1.434042
C	2.853531	-0.750251	-1.002854
C	3.175088	1.171156	1.199464
C	3.520202	0.604286	-1.210262
C	4.187300	1.111670	0.065422
C	0.517917	-0.185532	-0.177338
C	-0.475925	-1.075603	-0.176833
C	0.127693	-2.378491	0.209516
C	-1.905856	-0.913275	-0.455937
C	6.396068	0.330501	-0.313096
C	-2.377796	-0.352044	-1.651243
C	-2.811396	-1.356114	0.509845
C	-0.346196	2.022696	0.082551
C	-4.185018	-1.241054	0.341365
C	-3.756852	-0.233027	-1.809357
C	-1.472143	0.098227	-2.760562
C	-4.645836	-0.663994	-0.838430
C	-5.129917	-1.701385	1.411345
C	-1.916701	2.382996	1.799771
C	-3.223429	2.446881	1.047918
H	3.203171	-0.884090	1.818588
H	1.708202	-0.064623	2.205664
H	2.350700	-1.077715	-1.915794
H	3.622956	-1.498069	-0.790521
H	2.456957	1.962198	0.976984
H	3.676482	1.473977	2.122148
H	4.245726	0.522655	-2.023335
H	2.798552	1.353225	-1.541795
H	4.578095	2.123780	-0.116682
H	2.100350	-2.882554	0.618086
H	6.758292	1.358901	-0.436715
H	7.177931	-0.245344	0.183236
H	6.252008	-0.096015	-1.311959
H	-2.430429	-1.789419	1.427608
H	-4.144071	0.195859	-2.726458
H	-0.543288	-0.470295	-2.797157
H	-1.965646	-0.019798	-3.725372
H	-1.208940	1.154381	-2.671675
H	-5.711399	-0.558009	-1.006161
H	-4.850476	-2.681329	1.800129
H	-5.134465	-1.011456	2.258234
H	-6.152564	-1.768874	1.041074
H	-1.488766	3.373461	1.959589
H	-2.050190	1.912491	2.771683
H	-3.927757	3.046440	1.625924
H	-3.657966	1.455987	0.918782
H	-3.120096	2.914167	0.069077

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	1.415957
O1	C17	1.405016
O2	C20	1.344715
O2	C13	1.355517
O3	C15	1.220142
O4	C26	1.444895
O4	C20	1.306003
O5	C20	1.197120
N6	H37	1.009390
N6	C15	1.346864
N6	C7	1.446412
C7	C9	1.540350
C7	C13	1.505165
C7	C8	1.539674
C8	H28	1.093097
C8	H29	1.092522
C8	C10	1.526689
C9	H31	1.093770
C9	H30	1.092489
C9	C11	1.523889
C10	H33	1.092905
C10	C12	1.521237
C10	H32	1.091310
C11	H34	1.092765
C11	H35	1.091605
C11	C12	1.526377
C12	H36	1.100113
C13	C14	1.334147
C14	C16	1.465930
C14	C15	1.486989
C16	C18	1.402307
C16	C19	1.396010
C17	H38	1.097312
C17	H39	1.090529
C17	H40	1.095626
C18	C22	1.393184
C18	C23	1.501180
C19	C21	1.388691
C19	H41	1.084056
C21	C25	1.499865
C21	C24	1.391858
C22	H42	1.083954
C22	C24	1.385180
C23	H44	1.090107
C23	H45	1.092080
C23	H43	1.089646
C24	H46	1.083878
C25	H47	1.090656
C25	H48	1.092357
C25	H49	1.089707
C26	H50	1.090730
C26	C27	1.508941
C26	H51	1.088029
C27	H53	1.089665
C27	H52	1.090706
C27	H54	1.089570

Solvation input


CPCM Dielectric	-0.04032614Eh
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	-1247.55583552	Eh
Nuclear Repulsion	2718.20448413	Eh
Electronic Energy	-3965.76031965	Eh
One Electron Energy	-7104.43007442	Eh
Two Electron Energy	3138.66975477	Eh
Potential Energy	-2489.63587844	Eh
Kinetic Energy	1242.08004292	Eh
Virial Ratio	2.00440857
Dispersion correction	-0.033538908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23530	-3.35288	0.88242
y	7.33661	-5.89493	1.44167
z	0.82999	-0.32121	0.50878
μ [Debye]			4.48679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55583552	Eh
Final Single Point Energy	-1247.58937443
CPCM Dielectric	-0.04032614	Eh
Nuclear Repulsion	2718.20448413	Eh
Dispersion correction	-0.033538908	Eh

Report data

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