Tetramethrin_1R_CONF93_gas

Title:	Tetramethrin_1R_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404205
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_CONF93_gas
O	0.031036	-0.983508	0.207392
O	1.433764	-1.431450	1.893577
O	-1.800106	1.298578	1.603526
O	-3.168470	-2.234787	-0.913614
N	-2.223709	-0.700948	0.532101
C	2.941508	0.963223	0.472699
C	3.687129	-0.329912	0.303479
C	2.220740	-0.268710	-0.045953
C	2.670092	1.464814	1.870793
C	3.153830	2.080505	-0.520125
C	4.682416	-0.533789	-0.767621
C	1.231497	-0.962429	0.805871
C	5.937142	-0.965834	-0.622691
C	-1.081014	-1.425230	0.971129
C	6.835135	-1.126154	-1.813166
C	6.572096	-1.319151	0.688111
C	-3.664888	1.035620	0.081458
C	-4.058370	0.003565	-0.664644
C	-4.335403	2.358964	0.131464
C	-5.219114	0.013437	-1.590052
C	-5.718805	2.254795	-0.513918
C	-5.680120	1.455229	-1.816970
C	-2.457252	0.634603	0.851655
C	-3.141157	-1.143142	-0.418309
H	3.886054	-0.846524	1.236018
H	1.962548	-0.240300	-1.099351
H	2.619998	0.665596	2.606248
H	1.727958	2.015375	1.911224
H	3.466120	2.146355	2.175855
H	4.043165	2.657121	-0.259907
H	2.300966	2.761318	-0.513146
H	3.282863	1.726144	-1.541828
H	4.349752	-0.306887	-1.776598
H	-0.914809	-1.248832	2.032977
H	-1.255954	-2.487897	0.803582
H	7.735841	-0.515267	-1.711620
H	6.341655	-0.842364	-2.742014
H	7.171787	-2.160942	-1.915223
H	5.900968	-1.223939	1.538440
H	7.436267	-0.677888	0.879411
H	6.945866	-2.345908	0.672349
H	-4.406730	2.708767	1.163737
H	-3.717958	3.098526	-0.388710
H	-4.956117	-0.469873	-2.533614
H	-6.027365	-0.590127	-1.164590
H	-6.405866	1.771131	0.186386
H	-6.117037	3.253689	-0.697690
H	-4.997955	1.943585	-2.518947
H	-6.663723	1.458380	-2.288817

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	1.419531
O1	C12	1.341539
O2	C12	1.201664
O3	C23	1.199172
O4	C24	1.199067
N5	C23	1.392966
N5	C14	1.422351
N5	C24	1.393027
C6	C8	1.518606
C6	C9	1.509943
C6	C10	1.509669
C6	C7	1.502260
C7	H25	1.084476
C7	C11	1.476285
C7	C8	1.508690
C8	H26	1.084950
C8	C12	1.478327
C9	H29	1.091431
C9	H28	1.091956
C9	H27	1.087269
C10	H30	1.091383
C10	H32	1.089081
C10	H31	1.091298
C11	H33	1.086363
C11	C13	1.334918
C13	C15	1.499775
C13	C16	1.498733
C14	H34	1.089156
C14	H35	1.089925
C15	H36	1.093053
C15	H38	1.092948
C15	H37	1.089412
C16	H40	1.092980
C16	H41	1.092787
C16	H39	1.087445
C17	C23	1.487415
C17	C19	1.484362
C17	C18	1.332904
C18	C24	1.488925
C18	C20	1.484521
C19	H43	1.094884
C19	H42	1.092262
C19	C21	1.530088
C20	H44	1.092275
C20	H45	1.094795
C20	C22	1.530615
C21	C22	1.529296
C21	H47	1.090940
C21	H46	1.093805
C22	H48	1.093898
C22	H49	1.090928

Total SCF energy

	Value	Units
Total Energy	-1094.85570356	Eh
Nuclear Repulsion	2045.44824050	Eh
Electronic Energy	-3140.30394406	Eh
One Electron Energy	-5552.71877840	Eh
Two Electron Energy	2412.41483434	Eh
Potential Energy	-2184.94543832	Eh
Kinetic Energy	1090.08973476	Eh
Virial Ratio	2.00437209
Dispersion correction	-0.022051644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.77111	-23.61697	-0.84587
y	11.49213	-10.40471	1.08742
z	-6.59292	5.75534	-0.83758
μ [Debye]			4.09814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85570356	Eh
Final Single Point Energy	-1094.8777552
Nuclear Repulsion	2045.4482405	Eh
Dispersion correction	-0.022051644	Eh

Report data

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