Tetramethrin_RR_CONF80_gas

Title:	Tetramethrin_RR_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406910
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_RR_CONF80_gas
O	-0.437439	1.717466	1.270075
O	-0.455268	1.372557	-0.940693
O	2.548276	2.330122	-1.191481
O	1.791540	-0.046220	2.619992
N	1.864813	1.390496	0.813064
C	-3.510398	0.852512	-0.466024
C	-2.779911	-0.451637	-0.538703
C	-2.286236	0.617967	0.404747
C	-3.453379	1.786825	-1.649118
C	-4.828048	0.900190	0.268258
C	-3.331623	-1.716730	0.011318
C	-0.986279	1.264461	0.131494
C	-4.192126	-2.508482	-0.629279
C	0.845991	2.310990	1.200560
C	-4.674295	-3.792042	-0.025810
C	-4.734465	-2.196127	-1.990500
C	3.413594	0.213175	-0.416692
C	3.201369	-0.479198	0.701135
C	4.343802	-0.181772	-1.502823
C	3.866087	-1.759345	1.050887
C	4.737964	-1.649634	-1.327227
C	5.066627	-1.981534	0.128668
C	2.579197	1.444606	-0.387006
C	2.211305	0.252576	1.536453
H	-2.158692	-0.562937	-1.424076
H	-2.497793	0.468510	1.457957
H	-2.519130	1.717581	-2.199577
H	-4.267109	1.551478	-2.338007
H	-3.582158	2.824395	-1.335514
H	-5.643080	0.598097	-0.392696
H	-4.850291	0.238458	1.133107
H	-5.038311	1.913892	0.613274
H	-2.983449	-2.018433	0.994822
H	1.029561	2.675234	2.208921
H	0.868463	3.145378	0.498352
H	-4.413773	-4.644998	-0.657386
H	-4.249453	-3.965758	0.961940
H	-5.762921	-3.796925	0.069288
H	-4.436291	-2.961137	-2.711834
H	-5.827054	-2.191289	-1.980237
H	-4.399601	-1.232196	-2.368884
H	3.882174	-0.010669	-2.477772
H	5.227655	0.463961	-1.475313
H	4.169726	-1.757217	2.099809
H	3.145091	-2.577329	0.954005
H	3.913705	-2.284439	-1.665065
H	5.590541	-1.882699	-1.966800
H	5.896861	-1.352852	0.463244
H	5.408810	-3.014281	0.209545

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	1.342686
O1	C14	1.415731
O2	C12	1.201350
O3	C23	1.196777
O4	C24	1.199808
N5	C24	1.392196
N5	C14	1.426696
N5	C23	1.397655
C6	C7	1.496562
C6	C9	1.508610
C6	C10	1.509187
C6	C8	1.520469
C7	C8	1.509260
C7	C11	1.485722
C7	H25	1.087284
C8	C12	1.477332
C8	H26	1.084594
C9	H27	1.086564
C9	H29	1.091551
C9	H28	1.091839
C10	H30	1.091970
C10	H32	1.091255
C10	H31	1.089196
C11	C13	1.333305
C11	H33	1.086062
C13	C15	1.498061
C13	C16	1.498206
C14	H35	1.090782
C14	H34	1.087733
C15	H37	1.089182
C15	H38	1.092783
C15	H36	1.092838
C16	H40	1.092648
C16	H39	1.092918
C16	H41	1.088334
C17	C23	1.487791
C17	C19	1.483560
C17	C18	1.331900
C18	C20	1.484235
C18	C24	1.487776
C19	H42	1.092201
C19	C21	1.529973
C19	H43	1.094954
C20	H44	1.091988
C20	H45	1.094678
C20	C22	1.530082
C21	C22	1.528989
C21	H46	1.093853
C21	H47	1.090991
C22	H48	1.093833
C22	H49	1.090961

Total SCF energy

	Value	Units
Total Energy	-1094.85262214	Eh
Nuclear Repulsion	2102.37863930	Eh
Electronic Energy	-3197.23126143	Eh
One Electron Energy	-5666.93045566	Eh
Two Electron Energy	2469.69919423	Eh
Potential Energy	-2184.95874026	Eh
Kinetic Energy	1090.10611812	Eh
Virial Ratio	2.00435417
Dispersion correction	-0.023623059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.22439	22.32466	0.10026
y	-17.53576	16.59027	-0.94549
z	-9.60870	9.52843	-0.08027
μ [Debye]			2.42532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85262214	Eh
Final Single Point Energy	-1094.8762452
Nuclear Repulsion	2102.3786393	Eh
Dispersion correction	-0.023623059	Eh

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