Tetramethrin_RR_CONF187_water

Title:	Tetramethrin_RR_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414844
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_RR_CONF187_water
O	-0.169798	0.615133	0.022811
O	-1.792776	2.108835	-0.313172
O	2.473479	0.445264	-2.160916
O	2.318529	1.180018	2.320039
N	2.085599	1.056977	0.028573
C	-3.470508	-0.204434	1.077290
C	-3.783126	-0.113362	-0.385153
C	-2.341095	-0.196167	0.057111
C	-3.730831	0.999871	1.946351
C	-3.694776	-1.513552	1.791842
C	-4.368535	-1.242014	-1.146768
C	-1.452229	0.966631	-0.099945
C	-5.612544	-1.279495	-1.632923
C	0.804121	1.650666	-0.114752
C	-6.099302	-2.453156	-2.427089
C	-6.614108	-0.179888	-1.450031
C	4.026683	-0.111381	-0.388540
C	3.981791	0.106973	0.926755
C	5.122130	-0.813126	-1.100053
C	5.027007	-0.301560	1.895731
C	6.008813	-1.536687	-0.084952
C	6.303426	-0.668989	1.137488
C	2.807009	0.465133	-1.002936
C	2.728427	0.832194	1.241323
H	-4.094168	0.876016	-0.706198
H	-1.850763	-1.154621	-0.076182
H	-3.679744	1.941440	1.403749
H	-4.732333	0.927110	2.374586
H	-3.022962	1.047202	2.776239
H	-4.741533	-1.608987	2.086931
H	-3.443624	-2.376977	1.177023
H	-3.090107	-1.564388	2.698846
H	-3.722595	-2.097417	-1.322318
H	0.669760	2.410898	0.653596
H	0.732029	2.119678	-1.095350
H	-6.428434	-2.141781	-3.421986
H	-5.330479	-3.215522	-2.550409
H	-6.965155	-2.918526	-1.949142
H	-6.834896	0.308828	-2.403093
H	-7.561594	-0.584669	-1.086513
H	-6.292017	0.587327	-0.748036
H	4.714644	-1.513612	-1.832534
H	5.703402	-0.082773	-1.671749
H	5.214339	0.499431	2.614136
H	4.664323	-1.153537	2.479438
H	5.510513	-2.455585	0.235745
H	6.940698	-1.836760	-0.565016
H	6.806676	0.247450	0.817568
H	6.990192	-1.186609	1.807842

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	C14	1.428205
O1	C12	1.335384
O2	C12	1.210813
O3	C23	1.205220
O4	C24	1.205249
N5	C24	1.390869
N5	C14	1.419575
N5	C23	1.390943
C6	C8	1.521975
C6	C9	1.507775
C6	C7	1.498254
C6	C10	1.508201
C7	C8	1.510598
C7	H25	1.085673
C7	C11	1.482099
C8	H26	1.084816
C8	C12	1.472022
C9	H27	1.087924
C9	H28	1.091644
C9	H29	1.091803
C10	H31	1.089304
C10	H30	1.091735
C10	H32	1.091268
C11	C13	1.336155
C11	H33	1.086172
C13	C15	1.498370
C13	C16	1.498571
C14	H35	1.089377
C14	H34	1.089203
C15	H36	1.093207
C15	H38	1.093025
C15	H37	1.089724
C16	H40	1.092576
C16	H41	1.088650
C16	H39	1.093580
C17	C19	1.482802
C17	C18	1.334052
C17	C23	1.482382
C18	C20	1.482663
C18	C24	1.481830
C19	H43	1.094591
C19	H42	1.092362
C19	C21	1.529764
C20	C22	1.529438
C20	H45	1.094586
C20	H44	1.092147
C21	H46	1.093400
C21	H47	1.090374
C21	C22	1.527762
C22	H48	1.093375
C22	H49	1.090391

Solvation input


CPCM Dielectric	-0.03708746Eh
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	-1094.87101804	Eh
Nuclear Repulsion	2025.90830489	Eh
Electronic Energy	-3120.77932292	Eh
One Electron Energy	-5513.88923585	Eh
Two Electron Energy	2393.10991293	Eh
Potential Energy	-2184.91205248	Eh
Kinetic Energy	1090.04103445	Eh
Virial Ratio	2.00443101
Dispersion correction	-0.021841432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18204	23.51975	1.33771
y	-14.08767	12.47113	-1.61654
z	1.38446	-0.93511	0.44935
μ [Debye]			5.45426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87101804	Eh
Final Single Point Energy	-1094.89285947
CPCM Dielectric	-0.03708746	Eh
Nuclear Repulsion	2025.90830489	Eh
Dispersion correction	-0.021841432	Eh

Report data

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