Tetramethrin_RR_CONF81_gas

Title:	Tetramethrin_RR_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464205
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF81_gas
O	-0.275148	1.092586	-0.014130
O	-1.636761	1.160660	1.768292
O	2.841218	2.615881	-1.208869
O	1.741673	-0.697621	1.706980
N	1.992883	1.179078	0.389472
C	-2.674399	-1.496209	0.422586
C	-3.664922	-0.383741	0.244345
C	-2.218346	-0.160767	-0.137870
C	-2.292557	-1.901992	1.825571
C	-2.664216	-2.656301	-0.543491
C	-4.698724	-0.388564	-0.805999
C	-1.386129	0.757343	0.665357
C	-5.971234	-0.003795	-0.683075
C	0.742889	1.802696	0.669508
C	-6.903846	-0.058572	-1.856581
C	-6.595463	0.504829	0.580573
C	3.987975	0.576706	-0.584877
C	3.668210	-0.393462	0.271191
C	5.220754	0.613733	-1.411343
C	4.477470	-1.611730	0.522427
C	6.212204	-0.433387	-0.898435
C	5.525963	-1.762581	-0.581659
C	2.914675	1.608490	-0.562260
C	2.367819	-0.056299	0.909862
H	-3.939038	0.104004	1.172962
H	-1.984781	-0.165241	-1.197004
H	-2.384750	-1.090055	2.542432
H	-2.939484	-2.715471	2.159306
H	-1.261710	-2.259794	1.859978
H	-3.418557	-3.393496	-0.263153
H	-2.861725	-2.359289	-1.572570
H	-1.692034	-3.151781	-0.527097
H	-4.379805	-0.734671	-1.784838
H	0.557639	1.806953	1.742523
H	0.782724	2.827233	0.301377
H	-7.757940	-0.708862	-1.650921
H	-7.312761	0.929923	-2.080762
H	-6.411845	-0.427657	-2.755797
H	-5.908810	0.549911	1.422339
H	-7.002966	1.507727	0.432509
H	-7.434678	-0.130263	0.874571
H	4.961165	0.424426	-2.457921
H	5.659659	1.613827	-1.393217
H	4.956101	-1.533033	1.503982
H	3.832091	-2.491109	0.578820
H	7.003153	-0.585157	-1.634261
H	6.698265	-0.054643	0.005335
H	6.266817	-2.508110	-0.289211
H	5.042282	-2.143511	-1.485733

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	1.344756
O1	C14	1.417045
O2	C12	1.200811
O3	C23	1.199306
O4	C24	1.199479
N5	C23	1.392799
N5	C14	1.424712
N5	C24	1.391955
C6	C7	1.500164
C6	C9	1.509579
C6	C10	1.509709
C6	C8	1.518388
C7	C8	1.512742
C7	H25	1.084142
C7	C11	1.473768
C8	C12	1.476714
C8	H26	1.084591
C9	H27	1.087028
C9	H28	1.091623
C9	H29	1.091720
C10	H32	1.091287
C10	H31	1.089142
C10	H30	1.091364
C11	H33	1.086106
C11	C13	1.335080
C13	C15	1.499961
C13	C16	1.498388
C14	H35	1.089396
C14	H34	1.088897
C15	H37	1.092973
C15	H38	1.089439
C15	H36	1.093000
C16	H40	1.092605
C16	H39	1.087242
C16	H41	1.092730
C17	C23	1.488980
C17	C19	1.484642
C17	C18	1.332790
C18	C20	1.483981
C18	C24	1.487480
C19	H42	1.094783
C19	H43	1.092316
C19	C21	1.530525
C20	H44	1.094866
C20	H45	1.092246
C20	C22	1.530065
C21	H47	1.093848
C21	H46	1.090905
C21	C22	1.529062
C22	H49	1.093803
C22	H48	1.090965

Total SCF energy

	Value	Units
Total Energy	-1094.85569775	Eh
Nuclear Repulsion	2053.86737596	Eh
Electronic Energy	-3148.72307371	Eh
One Electron Energy	-5569.62403368	Eh
Two Electron Energy	2420.90095997	Eh
Potential Energy	-2184.95393416	Eh
Kinetic Energy	1090.09823642	Eh
Virial Ratio	2.00436425
Dispersion correction	-0.022151857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73430	20.75444	1.02014
y	-15.66278	14.72026	-0.94253
z	-5.13994	4.46394	-0.67599
μ [Debye]			3.92625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85569775	Eh
Final Single Point Energy	-1094.8778496
Nuclear Repulsion	2053.86737596	Eh
Dispersion correction	-0.022151857	Eh

Report data

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