Spirotetramat_CONF22_octanol

Title:	Spirotetramat_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346851
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_CONF22_octanol
O	5.908193	0.135878	0.387776
O	-0.028392	1.351839	-0.848506
O	-0.080371	-3.216344	0.392532
O	-1.244192	1.771557	0.937559
O	-1.554162	2.940398	-0.958379
N	1.564350	-1.621984	0.226995
C	1.706165	-0.230072	-0.145049
C	2.265193	0.613293	1.010007
C	2.581979	-0.060514	-1.393528
C	3.726715	0.284528	1.287750
C	4.043013	-0.388841	-1.105091
C	4.579903	0.463229	0.041795
C	0.271280	0.106958	-0.406316
C	-0.554770	-0.920071	-0.206318
C	0.292641	-2.073832	0.180653
C	-2.013021	-0.950105	-0.368702
C	6.876546	0.569899	-0.534412
C	-2.858879	-1.240547	0.711681
C	-2.552347	-0.628914	-1.612191
C	-1.026402	2.084164	-0.311805
C	-3.926555	-0.594327	-1.831486
C	-4.230348	-1.204786	0.486105
C	-2.332927	-1.571556	2.076601
C	-4.758290	-0.891496	-0.758751
C	-4.474770	-0.243181	-3.182345
C	-2.328314	2.440378	1.619320
C	-2.186548	2.164420	3.091905
H	1.660578	0.451208	1.904797
H	2.174439	1.671484	0.748962
H	2.506052	0.974438	-1.737842
H	2.198529	-0.693700	-2.196286
H	4.094440	0.934932	2.084838
H	3.821641	-0.744147	1.651705
H	4.157927	-1.448933	-0.853487
H	4.620608	-0.222520	-2.017282
H	4.529389	1.521765	-0.264042
H	2.350021	-2.233897	0.387856
H	6.790519	1.642665	-0.747123
H	7.857910	0.390854	-0.093655
H	6.836327	0.033351	-1.488554
H	-1.880589	-0.411266	-2.435646
H	-4.904765	-1.418771	1.307185
H	-3.065886	-1.322799	2.843755
H	-2.117890	-2.636980	2.174028
H	-1.413150	-1.034618	2.310109
H	-5.833864	-0.873304	-0.890703
H	-4.115785	-0.930377	-3.950550
H	-5.563767	-0.275961	-3.192931
H	-4.171439	0.760153	-3.487169
H	-3.270955	2.055018	1.226769
H	-2.280762	3.511039	1.418450
H	-3.004896	2.655316	3.618799
H	-1.251298	2.562186	3.486101
H	-2.238565	1.099733	3.317521

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	1.411104
O1	C17	1.405885
O2	C13	1.354645
O2	C20	1.349212
O3	C15	1.220395
O4	C20	1.306165
O4	C26	1.444798
O5	C20	1.195711
N6	C7	1.447739
N6	C15	1.350392
N6	H37	1.008758
C7	C13	1.496912
C7	C9	1.534438
C7	C8	1.535556
C8	C10	1.523573
C8	H29	1.093686
C8	H28	1.092007
C9	C11	1.524997
C9	H31	1.091961
C9	H30	1.093363
C10	C12	1.520614
C10	H32	1.092518
C10	H33	1.095284
C11	H34	1.095584
C11	H35	1.092415
C11	C12	1.526310
C12	H36	1.102990
C13	C14	1.333097
C14	C15	1.482908
C14	C16	1.467572
C16	C19	1.392947
C16	C18	1.402519
C17	H38	1.097029
C17	H39	1.090596
C17	H40	1.095394
C18	C22	1.390356
C18	C23	1.499733
C19	H41	1.084762
C19	C21	1.392025
C21	C24	1.389551
C21	C25	1.499554
C22	H42	1.083882
C22	C24	1.387999
C23	H45	1.090329
C23	H44	1.091266
C23	H43	1.089786
C24	H46	1.083790
C25	H49	1.091607
C25	H48	1.089542
C25	H47	1.091443
C26	H50	1.091408
C26	H51	1.090378
C26	C27	1.504911
C27	H54	1.089572
C27	H53	1.090092
C27	H52	1.090087

Solvation input


CPCM Dielectric	-0.04237977Eh
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	-1247.55913285	Eh
Nuclear Repulsion	2670.21406601	Eh
Electronic Energy	-3917.77319886	Eh
One Electron Energy	-7007.95759829	Eh
Two Electron Energy	3090.18439943	Eh
Potential Energy	-2489.65316048	Eh
Kinetic Energy	1242.09402764	Eh
Virial Ratio	2.00439991
Dispersion correction	-0.031658161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31218	-7.50103	0.81116
y	5.42187	-3.64919	1.77269
z	5.44111	-4.91282	0.52829
μ [Debye]			5.13386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55913285	Eh
Final Single Point Energy	-1247.59079101
CPCM Dielectric	-0.04237977	Eh
Nuclear Repulsion	2670.21406601	Eh
Dispersion correction	-0.031658161	Eh

Report data

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