Tetramethrin_RS_CONF181_gas

Title:	Tetramethrin_RS_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407947
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_CONF181_gas
O	0.630204	-1.430383	0.338044
O	1.967872	-0.410552	1.818332
O	-1.615068	0.843792	1.469145
O	-2.245172	-3.352836	-0.169840
N	-1.620890	-1.384187	0.865500
C	3.995649	-0.197430	-0.524939
C	3.122978	1.000728	-0.736932
C	2.492123	-0.375849	-0.527107
C	4.703743	-0.752739	-1.738864
C	4.807877	-0.326611	0.739522
C	2.994117	2.093082	0.248406
C	1.712022	-0.707367	0.682816
C	3.236085	3.384221	0.008530
C	-0.327712	-1.747707	1.335950
C	3.044071	4.408344	1.087484
C	3.707956	3.944801	-1.299372
C	-3.402809	-0.114448	0.148005
C	-3.582593	-1.342518	-0.338145
C	-4.327900	1.028944	-0.051960
C	-4.729023	-1.765675	-1.181180
C	-5.660957	0.519875	-0.604498
C	-5.460177	-0.526553	-1.701983
C	-2.127487	-0.085941	0.912981
C	-2.440815	-2.197688	0.086081
H	3.044222	1.319263	-1.770936
H	2.081878	-0.820505	-1.426153
H	4.106432	-0.648695	-2.645861
H	5.648339	-0.231038	-1.903900
H	4.927340	-1.813354	-1.610028
H	4.335002	0.114186	1.610812
H	5.005500	-1.376276	0.963352
H	5.770288	0.168035	0.597160
H	2.672296	1.821865	1.246030
H	-0.114018	-1.221883	2.264852
H	-0.309250	-2.823001	1.507167
H	2.312319	5.162557	0.785891
H	2.697030	3.961649	2.018004
H	3.974358	4.943154	1.295546
H	2.984675	4.660499	-1.698876
H	4.641851	4.495266	-1.161553
H	3.887699	3.190818	-2.062636
H	-4.470729	1.570339	0.886067
H	-3.869614	1.747326	-0.739576
H	-4.382363	-2.395658	-2.003341
H	-5.403040	-2.394181	-0.590035
H	-6.243479	0.080520	0.210563
H	-6.246804	1.357418	-0.985990
H	-4.881240	-0.086138	-2.519096
H	-6.423084	-0.816103	-2.125391

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	1.346087
O1	C14	1.419195
O2	C12	1.201231
O3	C23	1.198455
O4	C24	1.199224
N5	C24	1.393397
N5	C14	1.423299
N5	C23	1.394395
C6	C8	1.514077
C6	C10	1.508398
C6	C9	1.511085
C6	C7	1.497357
C7	H25	1.084819
C7	C8	1.528715
C7	C11	1.476731
C8	H26	1.083653
C8	C12	1.477287
C9	H28	1.091637
C9	H29	1.091558
C9	H27	1.090985
C10	H32	1.091410
C10	H31	1.091307
C10	H30	1.084924
C11	H33	1.082765
C11	C13	1.335339
C13	C16	1.499173
C13	C15	1.499946
C14	H35	1.088996
C14	H34	1.088584
C15	H37	1.088963
C15	H38	1.093044
C15	H36	1.093278
C16	H40	1.092779
C16	H41	1.087828
C16	H39	1.093143
C17	C19	1.484293
C17	C23	1.487430
C17	C18	1.332974
C18	C24	1.488268
C18	C20	1.484612
C19	H42	1.092430
C19	H43	1.094950
C19	C21	1.530193
C20	H44	1.092246
C20	H45	1.094884
C20	C22	1.530113
C21	C22	1.529640
C21	H47	1.090977
C21	H46	1.093933
C22	H48	1.093987
C22	H49	1.091010

Total SCF energy

	Value	Units
Total Energy	-1094.85254966	Eh
Nuclear Repulsion	2073.42771345	Eh
Electronic Energy	-3168.28026310	Eh
One Electron Energy	-5608.91124780	Eh
Two Electron Energy	2440.63098469	Eh
Potential Energy	-2184.94076740	Eh
Kinetic Energy	1090.08821775	Eh
Virial Ratio	2.00437059
Dispersion correction	-0.022199090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.16472	-16.16205	-0.99733
y	18.22794	-17.79777	0.43017
z	-10.32616	9.23325	-1.09291
μ [Debye]			3.91647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85254966	Eh
Final Single Point Energy	-1094.87474875
Nuclear Repulsion	2073.42771345	Eh
Dispersion correction	-0.022199090	Eh

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