Tetramethrin_RS_CONF108_water

Title:	Tetramethrin_RS_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403663
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF108_water
O	1.112412	-1.709836	-0.982560
O	1.901472	-1.497357	1.106574
O	-1.800035	-1.676699	-2.678809
O	-1.054946	-0.952478	1.747756
N	-1.172029	-1.631669	-0.459293
C	4.226975	0.150296	-0.119721
C	3.094370	1.106616	0.004372
C	2.881927	-0.250754	-0.690517
C	5.269928	0.464075	-1.167968
C	4.813138	-0.527432	1.093897
C	2.440847	1.425231	1.296410
C	1.959822	-1.202100	-0.061920
C	1.201057	1.911617	1.401006
C	-0.010663	-2.460889	-0.547917
C	0.608710	2.274939	2.726950
C	0.324283	2.150522	0.207334
C	-2.918835	-0.254436	-1.072519
C	-2.698677	-0.044836	0.225935
C	-3.966464	0.414604	-1.880753
C	-3.476861	0.879698	1.085186
C	-4.522608	1.609669	-1.104855
C	-4.767506	1.274401	0.365849
C	-1.937373	-1.252110	-1.558649
C	-1.558750	-0.890496	0.654064
H	3.093503	1.921413	-0.714673
H	2.798175	-0.204024	-1.769579
H	6.032731	1.129242	-0.759368
H	5.769063	-0.445313	-1.507265
H	4.836446	0.953391	-2.040905
H	4.107056	-0.687467	1.902881
H	5.235099	-1.496606	0.823256
H	5.627431	0.083834	1.486998
H	3.022751	1.281411	2.201481
H	0.162218	-2.947638	0.408986
H	-0.179195	-3.226511	-1.300095
H	-0.295725	1.692682	2.921175
H	1.303630	2.107294	3.549432
H	0.307281	3.325540	2.746250
H	0.536902	1.472546	-0.619074
H	-0.729748	2.047310	0.467081
H	0.450113	3.169390	-0.169570
H	-3.559367	0.729176	-2.844310
H	-4.759360	-0.304760	-2.108254
H	-3.691190	0.414836	2.049952
H	-2.869135	1.763738	1.305154
H	-3.816572	2.441841	-1.173427
H	-5.449255	1.945706	-1.571167
H	-5.482004	0.449547	0.433598
H	-5.222182	2.125993	0.872806

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	1.350362
O1	C14	1.419258
O2	C12	1.206632
O3	C23	1.205776
O4	C24	1.205746
N5	C14	1.429766
N5	C24	1.392284
N5	C23	1.392264
C6	C9	1.511632
C6	C8	1.515191
C6	C10	1.508566
C6	C7	1.487529
C7	H25	1.086702
C7	C11	1.482555
C7	C8	1.539629
C8	C12	1.466448
C8	H26	1.083316
C9	H29	1.090576
C9	H28	1.091442
C9	H27	1.091453
C10	H32	1.091443
C10	H31	1.091144
C10	H30	1.085642
C11	H33	1.085564
C11	C13	1.335886
C13	C16	1.500220
C13	C15	1.496999
C14	H34	1.087417
C14	H35	1.086440
C15	H38	1.093158
C15	H37	1.089723
C15	H36	1.093046
C16	H41	1.093610
C16	H39	1.089866
C16	H40	1.090460
C17	C23	1.481534
C17	C19	1.482695
C17	C18	1.333561
C18	C24	1.482521
C18	C20	1.482783
C19	H43	1.094498
C19	C21	1.529541
C19	H42	1.092303
C20	H44	1.092157
C20	H45	1.095100
C20	C22	1.529379
C21	H46	1.093480
C21	H47	1.090432
C21	C22	1.528185
C22	H48	1.093381
C22	H49	1.090387

Solvation input


CPCM Dielectric	-0.04395721Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86638934	Eh
Nuclear Repulsion	2207.46426931	Eh
Electronic Energy	-3302.33065865	Eh
One Electron Energy	-5877.70033990	Eh
Two Electron Energy	2575.36968125	Eh
Potential Energy	-2184.90907947	Eh
Kinetic Energy	1090.04269013	Eh
Virial Ratio	2.00442524
Dispersion correction	-0.027824076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42406	-7.69188	-1.26781
y	19.48499	-17.85323	1.63176
z	4.60767	-5.49226	-0.88459
μ [Debye]			5.71339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86638934	Eh
Final Single Point Energy	-1094.89421342
CPCM Dielectric	-0.04395721	Eh
Nuclear Repulsion	2207.46426931	Eh
Dispersion correction	-0.027824076	Eh

Report data

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