Tetramethrin_RS_CONF160_gas

Title:	Tetramethrin_RS_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464410
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_RS_CONF160_gas
O	0.249986	0.422079	0.034970
O	1.617387	1.988468	-0.777131
O	-2.534898	1.853405	1.482076
O	-2.126062	-1.448143	-1.623347
N	-2.028114	0.397638	-0.238201
C	3.581166	1.043315	1.445652
C	3.899726	0.229321	0.237213
C	2.453753	0.322923	0.733091
C	3.959841	0.455000	2.785552
C	3.683327	2.548928	1.423187
C	4.343482	0.825844	-1.042554
C	1.443273	1.023390	-0.081262
C	4.556428	0.149418	-2.172338
C	-0.823942	0.992187	-0.700994
C	5.068844	0.839371	-3.400554
C	4.297039	-1.317191	-2.335603
C	-3.855935	-0.127851	1.058038
C	-3.735522	-1.096519	0.150800
C	-4.912357	-0.056094	2.097913
C	-4.650780	-2.257445	0.017809
C	-5.624941	-1.406548	2.197949
C	-5.927423	-1.996168	0.819901
C	-2.760474	0.857377	0.854245
C	-2.552338	-0.806806	-0.704461
H	4.337065	-0.741378	0.450896
H	2.074578	-0.558937	1.236406
H	3.887810	-0.633506	2.790746
H	4.987330	0.718488	3.042966
H	3.309859	0.834123	3.576221
H	3.383670	2.995988	0.480655
H	3.051880	2.978738	2.202625
H	4.711650	2.850205	1.631364
H	4.536014	1.892058	-1.048013
H	-0.706428	0.786548	-1.765273
H	-0.873524	2.069751	-0.546941
H	4.361076	0.743719	-4.227704
H	5.243043	1.900962	-3.231177
H	6.007724	0.394086	-3.739961
H	3.592026	-1.488407	-3.152857
H	5.213125	-1.851118	-2.601237
H	3.879574	-1.784447	-1.446086
H	-4.480410	0.235321	3.057989
H	-5.620232	0.738166	1.839505
H	-4.877152	-2.444233	-1.034217
H	-4.145373	-3.159989	0.376501
H	-4.995716	-2.103848	2.758536
H	-6.547719	-1.295108	2.769144
H	-6.565322	-1.303503	0.263328
H	-6.494307	-2.922395	0.924567

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	1.421263
O1	C12	1.341275
O2	C12	1.202466
O3	C23	1.198803
O4	C24	1.198906
N5	C14	1.420456
N5	C23	1.393251
N5	C24	1.393878
C6	C10	1.509242
C6	C7	1.491439
C6	C8	1.515839
C6	C9	1.511569
C7	H25	1.085902
C7	C8	1.531501
C7	C11	1.480055
C8	H26	1.083871
C8	C12	1.474752
C9	H28	1.091523
C9	H27	1.090899
C9	H29	1.091498
C10	H30	1.085368
C10	H32	1.091583
C10	H31	1.091323
C11	H33	1.083472
C11	C13	1.333908
C13	C16	1.498292
C13	C15	1.499040
C14	H34	1.090315
C14	H35	1.089649
C15	H37	1.089041
C15	H36	1.092823
C15	H38	1.093148
C16	H39	1.092823
C16	H41	1.088047
C16	H40	1.093093
C17	C23	1.487360
C17	C19	1.484088
C17	C18	1.332628
C18	C24	1.488398
C18	C20	1.484295
C19	H42	1.092358
C19	H43	1.094856
C19	C21	1.530199
C20	H45	1.094843
C20	H44	1.092196
C20	C22	1.530175
C21	C22	1.529105
C21	H46	1.093805
C21	H47	1.090964
C22	H49	1.090967
C22	H48	1.093834

Total SCF energy

	Value	Units
Total Energy	-1094.85316742	Eh
Nuclear Repulsion	2057.72180042	Eh
Electronic Energy	-3152.57496785	Eh
One Electron Energy	-5577.45951743	Eh
Two Electron Energy	2424.88454959	Eh
Potential Energy	-2184.94700557	Eh
Kinetic Energy	1090.09383814	Eh
Virial Ratio	2.00436598
Dispersion correction	-0.022086034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01995	-18.92683	-0.90688
y	-4.73361	3.69310	-1.04050
z	2.33483	-1.61519	0.71964
μ [Debye]			3.95654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85316742	Eh
Final Single Point Energy	-1094.87525346
Nuclear Repulsion	2057.72180042	Eh
Dispersion correction	-0.022086034	Eh

Report data

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