Tetramethrin_1R_CONF60_water

Title:	Tetramethrin_1R_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404080
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_1R_CONF60_water
O	0.291866	1.397696	0.084468
O	1.471650	1.166279	-1.811091
O	-2.975030	2.755059	1.227108
O	-1.556983	-0.507961	-1.596956
N	-1.988996	1.366302	-0.331635
C	2.605271	-1.296539	-0.217899
C	3.616520	-0.194073	-0.267203
C	2.217923	0.116932	0.202829
C	2.094050	-1.884610	-1.509401
C	2.691208	-2.305176	0.899426
C	4.737592	-0.113895	0.703734
C	1.324946	0.930809	-0.635384
C	5.956158	-0.618884	0.495235
C	-0.771627	2.067541	-0.580013
C	7.038313	-0.493568	1.523179
C	6.341559	-1.350734	-0.753106
C	-3.974685	0.644957	0.583694
C	-3.558157	-0.316691	-0.242041
C	-5.240616	0.617100	1.355984
C	-4.275338	-1.587521	-0.503253
C	-6.142406	-0.491455	0.809935
C	-5.365294	-1.781213	0.552598
C	-2.968250	1.735183	0.584159
C	-2.265766	0.102187	-0.834251
H	3.839535	0.158097	-1.270644
H	2.081215	0.248455	1.270809
H	2.675228	-2.775653	-1.754908
H	2.175279	-1.204959	-2.354634
H	1.049813	-2.190986	-1.418404
H	3.410008	-3.087517	0.645692
H	1.723640	-2.783712	1.061391
H	3.004770	-1.860073	1.843245
H	4.538069	0.386035	1.647182
H	-0.591484	2.137266	-1.650099
H	-0.856799	3.071968	-0.171664
H	6.700314	0.037017	2.413110
H	7.903437	0.039130	1.120184
H	7.399313	-1.477861	1.832088
H	5.535770	-1.413353	-1.482842
H	6.655618	-2.370565	-0.516293
H	7.197053	-0.871469	-1.235917
H	-5.015668	0.448569	2.414071
H	-5.738583	1.588170	1.303380
H	-4.708958	-1.557326	-1.508156
H	-3.574855	-2.426252	-0.501527
H	-6.957043	-0.676671	1.510864
H	-6.601413	-0.153421	-0.123505
H	-6.044815	-2.572496	0.234194
H	-4.905081	-2.117727	1.485907

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	1.342916
O1	C14	1.421705
O2	C12	1.207996
O3	C23	1.205644
O4	C24	1.206803
N5	C24	1.388240
N5	C14	1.426680
N5	C23	1.390572
C6	C10	1.507697
C6	C9	1.508361
C6	C7	1.496826
C6	C8	1.524779
C7	C11	1.485244
C7	H25	1.086579
C7	C8	1.507889
C8	C12	1.470512
C8	H26	1.084697
C9	H28	1.087632
C9	H27	1.091787
C9	H29	1.092052
C10	H32	1.089602
C10	H31	1.091521
C10	H30	1.092297
C11	H33	1.086201
C11	C13	1.335436
C13	C15	1.497809
C13	C16	1.497496
C14	H34	1.087381
C14	H35	1.087601
C15	H36	1.089835
C15	H37	1.092983
C15	H38	1.092968
C16	H41	1.093010
C16	H39	1.088913
C16	H40	1.093055
C17	C23	1.483747
C17	C19	1.483169
C17	C18	1.334204
C18	C24	1.482041
C18	C20	1.482427
C19	H42	1.094784
C19	H43	1.092573
C19	C21	1.529800
C20	H44	1.094883
C20	H45	1.092771
C20	C22	1.529818
C21	H47	1.093739
C21	H46	1.090523
C21	C22	1.527613
C22	H48	1.090531
C22	H49	1.093665

Solvation input


CPCM Dielectric	-0.03753237Eh
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	-1094.86857020	Eh
Nuclear Repulsion	2068.20996131	Eh
Electronic Energy	-3163.07853151	Eh
One Electron Energy	-5598.87546327	Eh
Two Electron Energy	2435.79693176	Eh
Potential Energy	-2184.91122688	Eh
Kinetic Energy	1090.04265668	Eh
Virial Ratio	2.00442727
Dispersion correction	-0.023275032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71464	-20.91874	-1.20410
y	-20.00853	18.58191	-1.42662
z	4.98326	-3.82370	1.15956
μ [Debye]			5.58599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8685702	Eh
Final Single Point Energy	-1094.89184524
CPCM Dielectric	-0.03753237	Eh
Nuclear Repulsion	2068.20996131	Eh
Dispersion correction	-0.023275032	Eh

Report data

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