Spirotetramat_CONF28_octanol

Title:	Spirotetramat_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346848
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_CONF28_octanol
O	5.929383	0.152603	-0.400710
O	0.019963	1.066315	1.141931
O	-0.095564	-2.910066	-1.442736
O	-1.427502	1.843291	-0.327475
O	-1.342102	2.679515	1.758317
N	1.565390	-1.479216	-0.763621
C	1.718186	-0.265553	0.008344
C	2.591962	-0.491733	1.250945
C	2.297382	0.878990	-0.834628
C	4.047319	-0.749384	0.874902
C	3.754900	0.623735	-1.200999
C	4.609136	0.395260	0.036648
C	0.284387	-0.013388	0.368054
C	-0.545679	-0.950659	-0.092214
C	0.291663	-1.912920	-0.855506
C	-1.999571	-1.081515	0.043487
C	6.909501	0.252027	0.602171
C	-2.625812	-1.143072	1.295073
C	-2.763659	-1.142791	-1.123473
C	-0.986802	1.928282	0.897279
C	-4.148325	-1.235459	-1.092577
C	-4.016255	-1.243611	1.318224
C	-1.868971	-1.116434	2.591243
C	-4.765828	-1.283392	0.155030
C	-4.948959	-1.252242	-2.360709
C	-2.551072	2.669478	-0.703586
C	-2.128858	4.074216	-1.054180
H	2.194449	-1.329345	1.827827
H	2.535035	0.393271	1.890659
H	2.224293	1.807873	-0.262233
H	1.695868	1.010677	-1.736293
H	4.624104	-0.878486	1.793548
H	4.138879	-1.686377	0.315035
H	3.832148	-0.244795	-1.864146
H	4.137416	1.479948	-1.761458
H	4.585703	1.313027	0.647967
H	2.342083	-1.982833	-1.164395
H	7.885027	0.187668	0.118966
H	6.856914	1.208841	1.136186
H	6.851636	-0.551373	1.344676
H	-2.261326	-1.095799	-2.083255
H	-4.522361	-1.301291	2.275078
H	-1.747806	-0.099948	2.971921
H	-2.406473	-1.674121	3.358306
H	-0.874702	-1.553666	2.503158
H	-5.844950	-1.363079	0.219415
H	-4.406713	-1.737618	-3.172332
H	-5.896414	-1.775153	-2.230260
H	-5.183645	-0.237866	-2.692120
H	-3.297057	2.653377	0.091612
H	-2.971633	2.162598	-1.569458
H	-1.731989	4.616684	-0.197154
H	-3.001311	4.620324	-1.414529
H	-1.383493	4.078509	-1.849455

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	1.411813
O1	C17	1.405805
O2	C13	1.354461
O2	C20	1.347745
O3	C15	1.220280
O4	C20	1.304401
O4	C26	1.444456
O5	C20	1.196652
N6	C7	1.446463
N6	C15	1.348674
N6	H37	1.008713
C7	C8	1.535806
C7	C13	1.499586
C7	C9	1.534942
C8	C10	1.525076
C8	H28	1.091972
C8	H29	1.093484
C9	C11	1.524382
C9	H31	1.091861
C9	H30	1.093527
C10	H33	1.095349
C10	H32	1.092364
C10	C12	1.525948
C11	H35	1.092490
C11	C12	1.521082
C11	H34	1.095480
C12	H36	1.102976
C13	C14	1.333916
C14	C15	1.486507
C14	C16	1.466063
C16	C19	1.396202
C16	C18	1.400869
C17	H38	1.090541
C17	H39	1.097010
C17	H40	1.095497
C18	C22	1.394265
C18	C23	1.501191
C19	H41	1.084310
C19	C21	1.388107
C21	C24	1.392886
C21	C25	1.499818
C22	H42	1.083993
C22	C24	1.384364
C23	H44	1.090096
C23	H45	1.089725
C23	H43	1.092172
C24	H46	1.083974
C25	H47	1.090116
C25	H48	1.090011
C25	H49	1.092643
C26	C27	1.508134
C26	H51	1.087903
C26	H50	1.090455
C27	H54	1.089977
C27	H53	1.090532
C27	H52	1.089160

Solvation input


CPCM Dielectric	-0.04289150Eh
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	-1247.55881510	Eh
Nuclear Repulsion	2658.85132245	Eh
Electronic Energy	-3906.41013755	Eh
One Electron Energy	-6985.22416418	Eh
Two Electron Energy	3078.81402664	Eh
Potential Energy	-2489.63722711	Eh
Kinetic Energy	1242.07841202	Eh
Virial Ratio	2.00441228
Dispersion correction	-0.030934962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08092	-7.46871	0.61221
y	7.83692	-6.08027	1.75665
z	-1.46730	1.58961	0.12231
μ [Debye]			4.73864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.5588151	Eh
Final Single Point Energy	-1247.58975006
CPCM Dielectric	-0.0428915	Eh
Nuclear Repulsion	2658.85132245	Eh
Dispersion correction	-0.030934962	Eh

Report data

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