Spirotetramat_CONF55_octanol

Title:	Spirotetramat_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346844
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_CONF55_octanol
O	5.892642	0.123879	0.489729
O	-0.165386	1.119466	-0.742185
O	-0.002890	-3.309694	0.897371
O	-1.155486	3.005901	-0.754196
O	-0.767288	2.021097	1.234286
N	1.594580	-1.700233	0.527176
C	1.682097	-0.321693	0.089691
C	2.258766	0.581872	1.189007
C	2.521994	-0.186309	-1.188707
C	3.733281	0.288252	1.441159
C	3.994938	-0.482865	-0.928254
C	4.551698	0.422719	0.166845
C	0.229979	-0.054706	-0.176999
C	-0.549878	-1.103830	0.068060
C	0.339408	-2.191824	0.549942
C	-2.003297	-1.230878	-0.109196
C	6.832510	0.539920	-0.469113
C	-2.524316	-1.995039	-1.158977
C	-2.859566	-0.564580	0.764931
C	-0.717459	2.063326	0.037394
C	-4.241058	-0.622436	0.624009
C	-3.909150	-2.059564	-1.288723
C	-1.632654	-2.711913	-2.127490
C	-4.753504	-1.386965	-0.420038
C	-5.148147	0.123247	1.556685
C	-1.877588	4.102390	-0.155563
C	-3.315431	3.735123	0.115709
H	1.683294	0.454332	2.107330
H	2.149236	1.625235	0.880736
H	2.419339	0.833853	-1.568763
H	2.128757	-0.856001	-1.956721
H	4.109329	0.981379	2.197280
H	3.857384	-0.719376	1.852095
H	4.129302	-1.530255	-0.637140
H	4.545186	-0.346454	-1.862113
H	4.480611	1.466910	-0.181309
H	2.391382	-2.230910	0.845224
H	6.764221	-0.015124	-1.411008
H	6.739267	1.608294	-0.700123
H	7.826481	0.369420	-0.054180
H	-2.436842	0.006798	1.581888
H	-4.335809	-2.642988	-2.096130
H	-0.859209	-2.055980	-2.530624
H	-1.124783	-3.557155	-1.659770
H	-2.204670	-3.103044	-2.968021
H	-5.826177	-1.456765	-0.560576
H	-5.725841	0.882249	1.025552
H	-5.866422	-0.543781	2.036272
H	-4.587351	0.625891	2.343967
H	-1.812095	4.898504	-0.894254
H	-1.365572	4.436844	0.746990
H	-3.820432	3.407811	-0.792961
H	-3.839188	4.615902	0.488227
H	-3.409000	2.952942	0.868649

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	1.411273
O1	C17	1.405639
O2	C13	1.361774
O2	C20	1.342907
O3	C15	1.219634
O4	C20	1.306495
O4	C26	1.442942
O5	C20	1.198673
N6	C7	1.448939
N6	C15	1.348198
N6	H37	1.008794
C7	C13	1.500351
C7	C9	1.535597
C7	C8	1.535406
C8	C10	1.524463
C8	H29	1.093451
C8	H28	1.091216
C9	C11	1.524908
C9	H31	1.092231
C9	H30	1.093486
C10	C12	1.520449
C10	H32	1.092500
C10	H33	1.095255
C11	H34	1.095366
C11	H35	1.092462
C11	C12	1.526206
C12	H36	1.102996
C13	C14	1.329997
C14	C15	1.485520
C14	C16	1.469690
C16	C18	1.399086
C16	C19	1.393287
C17	H39	1.097034
C17	H40	1.090513
C17	H38	1.095401
C18	C23	1.498995
C18	C22	1.392395
C19	H41	1.082861
C19	C21	1.389866
C21	C24	1.391812
C21	C25	1.499579
C22	H42	1.083664
C22	C24	1.385618
C23	H43	1.091321
C23	H44	1.091389
C23	H45	1.089348
C24	H46	1.084090
C25	H49	1.089475
C25	H47	1.091749
C25	H48	1.091260
C26	H50	1.088003
C26	C27	1.508597
C26	H51	1.090239
C27	H53	1.090350
C27	H52	1.089881
C27	H54	1.089716

Solvation input


CPCM Dielectric	-0.04186679Eh
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	-1247.56045405	Eh
Nuclear Repulsion	2633.67524878	Eh
Electronic Energy	-3881.23570283	Eh
One Electron Energy	-6935.55162891	Eh
Two Electron Energy	3054.31592607	Eh
Potential Energy	-2489.66091746	Eh
Kinetic Energy	1242.10046341	Eh
Virial Ratio	2.00439577
Dispersion correction	-0.030106913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67077	-5.10661	0.56416
y	9.71948	-6.77929	2.94019
z	-3.06874	1.55038	-1.51836
μ [Debye]			8.53242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56045405	Eh
Final Single Point Energy	-1247.59056097
CPCM Dielectric	-0.04186679	Eh
Nuclear Repulsion	2633.67524878	Eh
Dispersion correction	-0.030106913	Eh

Report data

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