Tetramethrin_RS_CONF207_gas

Title:	Tetramethrin_RS_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443901
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_CONF207_gas
O	0.733893	-1.728220	0.219053
O	2.001933	-0.586393	1.678182
O	-1.176390	0.725976	1.275921
O	-2.450836	-3.417134	-0.108445
N	-1.505670	-1.506974	0.785293
C	3.890827	0.044331	-0.670544
C	2.744346	0.970396	-0.933724
C	2.483232	-0.507312	-0.672139
C	4.731822	-0.361580	-1.859149
C	4.692166	0.172916	0.601369
C	2.303962	2.021591	0.020670
C	1.761498	-0.913994	0.550992
C	2.935928	3.182200	0.196569
C	-0.240055	-2.021457	1.202259
C	2.404013	4.221129	1.137437
C	4.201780	3.551788	-0.514868
C	-3.160589	-0.046733	0.129421
C	-3.533945	-1.259401	-0.277475
C	-3.934013	1.201649	-0.084335
C	-4.799553	-1.567799	-0.989476
C	-5.020526	0.951903	-1.132106
C	-5.748092	-0.370834	-0.890811
C	-1.840812	-0.155844	0.806299
C	-2.478316	-2.237106	0.104011
H	2.599160	1.234596	-1.979112
H	2.202778	-1.083850	-1.546007
H	5.216636	-1.323736	-1.685112
H	4.140652	-0.448971	-2.771979
H	5.516495	0.375372	-2.043351
H	4.120734	0.573788	1.431481
H	5.094035	-0.795667	0.903096
H	5.539100	0.838996	0.424000
H	1.387987	1.845790	0.574851
H	0.034760	-1.594114	2.165099
H	-0.327514	-3.102986	1.288883
H	2.183061	5.153495	0.611044
H	1.493488	3.891086	1.635468
H	3.140028	4.465275	1.907643
H	4.062031	4.460425	-1.106734
H	4.998978	3.768764	0.200770
H	4.557947	2.769895	-1.183028
H	-4.376689	1.521981	0.864503
H	-3.267697	2.012323	-0.387687
H	-4.577583	-1.802753	-2.035503
H	-5.258361	-2.468771	-0.576131
H	-5.732980	1.778096	-1.129446
H	-4.564423	0.938885	-2.126321
H	-6.565392	-0.487346	-1.604013
H	-6.204611	-0.354446	0.103245

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	1.414658
O1	C12	1.352449
O2	C12	1.198202
O3	C23	1.199837
O4	C24	1.199316
N5	C24	1.394015
N5	C14	1.428403
N5	C23	1.392233
C6	C10	1.508788
C6	C9	1.511562
C6	C8	1.511832
C6	C7	1.497090
C7	C11	1.486545
C7	H25	1.087987
C7	C8	1.523230
C8	H26	1.083834
C8	C12	1.477274
C9	H29	1.092127
C9	H27	1.091365
C9	H28	1.091044
C10	H32	1.091980
C10	H30	1.084582
C10	H31	1.091188
C11	C13	1.333167
C11	H33	1.084911
C13	C15	1.499180
C13	C16	1.498372
C14	H34	1.088672
C14	H35	1.088512
C15	H37	1.089045
C15	H36	1.093259
C15	H38	1.092951
C16	H39	1.093369
C16	H41	1.088416
C16	H40	1.093042
C17	C23	1.487239
C17	C19	1.484026
C17	C18	1.332487
C18	C24	1.488553
C18	C20	1.484526
C19	H43	1.092333
C19	C21	1.529937
C19	H42	1.094928
C20	C22	1.530420
C20	H44	1.094827
C20	H45	1.092295
C21	C22	1.528793
C21	H47	1.093921
C21	H46	1.090960
C22	H49	1.093995
C22	H48	1.090968

Total SCF energy

	Value	Units
Total Energy	-1094.85040324	Eh
Nuclear Repulsion	2110.09997802	Eh
Electronic Energy	-3204.95038126	Eh
One Electron Energy	-5682.38432405	Eh
Two Electron Energy	2477.43394279	Eh
Potential Energy	-2184.93922858	Eh
Kinetic Energy	1090.08882534	Eh
Virial Ratio	2.00436806
Dispersion correction	-0.024224326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.65658	-15.68521	-1.02863
y	20.44844	-19.83744	0.61100
z	-8.40745	7.46154	-0.94591
μ [Debye]			3.87667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85040324	Eh
Final Single Point Energy	-1094.87462756
Nuclear Repulsion	2110.09997802	Eh
Dispersion correction	-0.024224326	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License