Tetramethrin_RS_CONF172_gas

Title:	Tetramethrin_RS_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403809
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_CONF172_gas
O	0.545597	-0.935791	-0.229091
O	2.126939	-1.277495	1.309226
O	-1.958445	-2.604276	-1.777769
O	-2.064598	0.212371	1.795646
N	-1.678965	-1.364444	0.150653
C	4.073350	0.145885	-0.636432
C	3.356979	1.308503	-0.020654
C	2.561513	0.131527	-0.593708
C	4.665675	0.367620	-2.009611
C	4.908305	-0.783809	0.209852
C	3.377080	1.605613	1.422241
C	1.773467	-0.761270	0.281453
C	3.506634	2.815062	1.974478
C	-0.358545	-1.752313	0.502560
C	3.487826	2.973628	3.466079
C	3.678026	4.099807	1.221500
C	-3.611763	-0.996708	-1.043570
C	-3.641497	-0.171242	0.002176
C	-4.668917	-1.098185	-2.080177
C	-4.746127	0.767483	0.319104
C	-5.604881	0.107150	-1.972043
C	-5.974959	0.411886	-0.520072
C	-2.346550	-1.778622	-1.000232
C	-2.398001	-0.358623	0.795748
H	3.293677	2.181670	-0.660263
H	2.066809	0.344274	-1.534253
H	4.066243	1.052698	-2.610940
H	5.669100	0.789779	-1.930193
H	4.742888	-0.572911	-2.558155
H	4.986964	-1.762630	-0.266280
H	5.917383	-0.377512	0.297715
H	4.522143	-0.938086	1.211396
H	3.265503	0.763462	2.094022
H	-0.223062	-1.627418	1.575912
H	-0.207033	-2.799005	0.237594
H	4.422406	3.408123	3.829950
H	2.688188	3.650508	3.777285
H	3.337047	2.023795	3.976677
H	4.609699	4.591129	1.512638
H	3.699086	3.981132	0.140710
H	2.872296	4.797673	1.462434
H	-4.220477	-1.163157	-3.074070
H	-5.222133	-2.033128	-1.943723
H	-4.974549	0.737952	1.386819
H	-4.418886	1.792360	0.115853
H	-5.115356	0.981434	-2.410870
H	-6.506385	-0.070680	-2.560114
H	-6.467807	-0.461155	-0.082479
H	-6.698274	1.227619	-0.480324

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	1.341185
O1	C14	1.421089
O2	C12	1.203224
O3	C23	1.198705
O4	C24	1.198744
N5	C14	1.420489
N5	C23	1.393467
N5	C24	1.394574
C6	C7	1.498016
C6	C9	1.511832
C6	C8	1.512509
C6	C10	1.509198
C7	C11	1.473304
C7	H25	1.084217
C7	C8	1.531806
C8	H26	1.083798
C8	C12	1.477840
C9	H28	1.091507
C9	H29	1.091541
C9	H27	1.090984
C10	H30	1.091320
C10	H32	1.084441
C10	H31	1.091346
C11	C13	1.335858
C11	H33	1.083032
C13	C15	1.500123
C13	C16	1.498973
C14	H34	1.089054
C14	H35	1.090288
C15	H36	1.092990
C15	H37	1.092903
C15	H38	1.088865
C16	H39	1.092782
C16	H40	1.087490
C16	H41	1.092825
C17	C23	1.487962
C17	C19	1.484057
C17	C18	1.332615
C18	C24	1.486994
C18	C20	1.483865
C19	H42	1.092311
C19	H43	1.094891
C19	C21	1.529887
C20	H45	1.094884
C20	H44	1.092275
C20	C22	1.529933
C21	C22	1.529066
C21	H46	1.093881
C21	H47	1.090945
C22	H48	1.093886
C22	H49	1.090956

Total SCF energy

	Value	Units
Total Energy	-1094.85339260	Eh
Nuclear Repulsion	2055.70858188	Eh
Electronic Energy	-3150.56197448	Eh
One Electron Energy	-5573.35843961	Eh
Two Electron Energy	2422.79646513	Eh
Potential Energy	-2184.94745077	Eh
Kinetic Energy	1090.09405817	Eh
Virial Ratio	2.00436599
Dispersion correction	-0.021745430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39393	-16.49052	-1.09658
y	18.29596	-17.43940	0.85656
z	-0.34467	-0.45701	-0.80168
μ [Debye]			4.08184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8533926	Eh
Final Single Point Energy	-1094.87513803
Nuclear Repulsion	2055.70858188	Eh
Dispersion correction	-0.021745430	Eh

Report data

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