Tetramethrin_RR_CONF130_gas

Title:	Tetramethrin_RR_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406939
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_CONF130_gas
O	-0.283262	-0.513784	-0.739929
O	-1.784044	-0.259795	-2.380020
O	1.748856	2.029805	-1.010904
O	2.749719	-2.373309	-0.456258
N	1.975943	-0.267508	-1.005712
C	-3.026118	1.402377	0.064587
C	-3.900993	0.264847	-0.358330
C	-2.441724	0.008159	-0.091472
C	-2.680338	2.477056	-0.938168
C	-3.117913	1.912535	1.482386
C	-4.943404	-0.289413	0.544063
C	-1.514930	-0.270690	-1.208233
C	-5.231220	-1.582259	0.700313
C	0.773495	-0.605465	-1.683737
C	-6.318472	-2.030529	1.629867
C	-4.519816	-2.682848	-0.025334
C	3.545205	0.926681	0.180573
C	3.836416	-0.363618	0.344594
C	4.309493	2.056443	0.765639
C	4.986150	-0.885639	1.125033
C	5.251545	1.530203	1.850323
C	5.968529	0.252269	1.412169
C	2.329504	1.037609	-0.669474
C	2.828666	-1.178916	-0.386482
H	-4.157845	0.267184	-1.415386
H	-2.187408	-0.486904	0.839562
H	-2.706452	2.119657	-1.965586
H	-3.392973	3.299993	-0.858877
H	-1.683691	2.882068	-0.750050
H	-3.904184	2.665257	1.572048
H	-3.336115	1.119088	2.197191
H	-2.178356	2.380883	1.780579
H	-5.533941	0.436277	1.096830
H	0.611653	0.080927	-2.514232
H	0.858315	-1.622449	-2.067536
H	-7.091916	-2.584427	1.092176
H	-5.926886	-2.706352	2.394286
H	-6.796652	-1.192453	2.135442
H	-4.025858	-3.358565	0.678085
H	-5.232589	-3.291523	-0.587298
H	-3.772293	-2.319805	-0.726960
H	4.872884	2.559782	-0.026776
H	3.627014	2.809232	1.166082
H	4.618929	-1.327033	2.057371
H	5.473143	-1.700925	0.585396
H	5.980654	2.298734	2.110423
H	4.676134	1.328916	2.758447
H	6.681216	-0.058968	2.177463
H	6.552797	0.457641	0.510233

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	1.339929
O1	C14	1.419829
O2	C12	1.202342
O3	C23	1.199241
O4	C24	1.199031
N5	C24	1.393286
N5	C14	1.421202
N5	C23	1.393338
C6	C8	1.519775
C6	C10	1.509583
C6	C9	1.509972
C6	C7	1.496075
C7	C8	1.505513
C7	H25	1.087817
C7	C11	1.485980
C8	H26	1.084707
C8	C12	1.477789
C9	H29	1.092121
C9	H28	1.091495
C9	H27	1.088119
C10	H31	1.090008
C10	H32	1.091346
C10	H30	1.092178
C11	C13	1.333680
C11	H33	1.086697
C13	C15	1.499044
C13	C16	1.497984
C14	H34	1.089518
C14	H35	1.090299
C15	H37	1.092892
C15	H38	1.089327
C15	H36	1.092763
C16	H39	1.093337
C16	H40	1.092856
C16	H41	1.087598
C17	C19	1.484183
C17	C23	1.487553
C17	C18	1.332883
C18	C24	1.488201
C18	C20	1.484412
C19	C21	1.530010
C19	H43	1.092165
C19	H42	1.094843
C20	H45	1.092274
C20	H44	1.094958
C20	C22	1.530474
C21	H46	1.090822
C21	C22	1.529431
C21	H47	1.093757
C22	H49	1.094091
C22	H48	1.091085

Total SCF energy

	Value	Units
Total Energy	-1094.85457233	Eh
Nuclear Repulsion	2069.72799101	Eh
Electronic Energy	-3164.58256333	Eh
One Electron Energy	-5601.28001809	Eh
Two Electron Energy	2436.69745475	Eh
Potential Energy	-2184.94966988	Eh
Kinetic Energy	1090.09509756	Eh
Virial Ratio	2.00436611
Dispersion correction	-0.022985238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.95991	18.02538	1.06548
y	3.34486	-2.98709	0.35777
z	14.43570	-13.12178	1.31391
μ [Debye]			4.39489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85457233	Eh
Final Single Point Energy	-1094.87755756
Nuclear Repulsion	2069.72799101	Eh
Dispersion correction	-0.022985238	Eh

Report data

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