Tetramethrin_RS_CONF44_water

Title:	Tetramethrin_RS_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403646
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_CONF44_water
O	1.174235	-1.124579	-0.502700
O	2.701943	-2.125378	-1.773969
O	-1.423621	0.055222	-2.416455
O	-1.199566	-2.216120	1.505824
N	-1.090856	-1.374806	-0.637555
C	3.580260	-0.206527	1.185065
C	3.116059	0.933235	0.346649
C	3.412631	-0.410804	-0.315337
C	5.013773	-0.189844	1.660598
C	2.648805	-0.866478	2.172325
C	1.762331	1.531024	0.482224
C	2.417041	-1.300154	-0.930880
C	1.116118	2.193502	-0.479726
C	0.144508	-1.950446	-1.041354
C	-0.202942	2.856384	-0.223225
C	1.634992	2.322309	-1.877914
C	-2.776029	0.182894	-0.412598
C	-2.712857	-0.487018	0.739963
C	-3.737129	1.271053	-0.714858
C	-3.603923	-0.266754	1.904756
C	-4.381367	1.752177	0.585742
C	-4.801155	0.584114	1.476923
C	-1.716147	-0.329670	-1.312031
C	-1.606328	-1.468409	0.652215
H	3.890018	1.657165	0.103052
H	4.346676	-0.450313	-0.863525
H	5.677218	0.284298	0.936604
H	5.097617	0.361122	2.599336
H	5.380178	-1.202856	1.836757
H	1.596582	-0.811679	1.906105
H	2.906931	-1.919605	2.296718
H	2.759573	-0.388000	3.147260
H	1.296460	1.462558	1.461326
H	0.225828	-2.964767	-0.652657
H	0.186020	-1.981773	-2.128724
H	-0.114868	3.942188	-0.317665
H	-0.950192	2.549555	-0.958183
H	-0.590583	2.636789	0.771733
H	1.668710	3.369497	-2.188387
H	2.630201	1.901132	-2.009224
H	0.963873	1.816747	-2.577757
H	-3.232769	2.092449	-1.228714
H	-4.496611	0.899181	-1.409755
H	-3.930837	-1.222235	2.320857
H	-3.038271	0.231101	2.698665
H	-3.669710	2.383813	1.125540
H	-5.244738	2.377303	0.355667
H	-5.513191	-0.044607	0.935156
H	-5.320286	0.953820	2.361734

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	1.326172
O1	C14	1.425673
O2	C12	1.213657
O3	C23	1.205598
O4	C24	1.205477
N5	C14	1.421457
N5	C23	1.392198
N5	C24	1.392113
C6	C9	1.510420
C6	C10	1.509247
C6	C8	1.523494
C6	C7	1.489121
C7	H25	1.087394
C7	C11	1.486039
C7	C8	1.527292
C8	H26	1.083749
C8	C12	1.470046
C9	H28	1.091706
C9	H27	1.090476
C9	H29	1.091548
C10	H32	1.091654
C10	H30	1.086761
C10	H31	1.091412
C11	H33	1.086446
C11	C13	1.334847
C13	C16	1.496914
C13	C15	1.498374
C14	H35	1.088613
C14	H34	1.089287
C15	H38	1.090151
C15	H36	1.093456
C15	H37	1.092103
C16	H39	1.092764
C16	H40	1.088611
C16	H41	1.093514
C17	C18	1.334605
C17	C23	1.481571
C17	C19	1.482958
C18	C20	1.482989
C18	C24	1.481632
C19	H42	1.092300
C19	H43	1.094524
C19	C21	1.529079
C20	C22	1.529831
C20	H45	1.094584
C20	H44	1.092226
C21	C22	1.528004
C21	H46	1.093984
C21	H47	1.090471
C22	H49	1.090445
C22	H48	1.093525

Solvation input


CPCM Dielectric	-0.03779392Eh
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	-1094.86522182	Eh
Nuclear Repulsion	2224.90449196	Eh
Electronic Energy	-3319.76971378	Eh
One Electron Energy	-5911.64648313	Eh
Two Electron Energy	2591.87676935	Eh
Potential Energy	-2184.91527791	Eh
Kinetic Energy	1090.05005608	Eh
Virial Ratio	2.00441738
Dispersion correction	-0.028641024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45079	-4.18914	-1.73835
y	17.72121	-15.91401	1.80720
z	9.99765	-8.56029	1.43736
μ [Debye]			7.34656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86522182	Eh
Final Single Point Energy	-1094.89386285
CPCM Dielectric	-0.03779392	Eh
Nuclear Repulsion	2224.90449196	Eh
Dispersion correction	-0.028641024	Eh

Report data

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