Tetramethrin_RR_CONF165_gas

Title:	Tetramethrin_RR_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444149
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_CONF165_gas
O	-0.098869	0.638860	-0.271303
O	-1.595964	2.029960	-1.166277
O	2.629747	-0.091930	-2.245854
O	2.340266	1.605774	1.966945
N	2.171441	0.973489	-0.248716
C	-3.600755	0.284749	0.508198
C	-3.647352	-0.118359	-0.932432
C	-2.314576	-0.054862	-0.231263
C	-3.927467	1.710626	0.876905
C	-4.027833	-0.714363	1.555838
C	-4.175796	-1.431705	-1.384484
C	-1.343045	0.989331	-0.616989
C	-5.470229	-1.736686	-1.481184
C	0.928487	1.572632	-0.581993
C	-5.923765	-3.076750	-1.974916
C	-6.566161	-0.780777	-1.121194
C	4.048663	-0.356730	-0.303869
C	3.965547	0.142237	0.929178
C	5.115925	-1.266958	-0.788517
C	4.940976	-0.112146	2.019024
C	5.899567	-1.815777	0.405886
C	6.213872	-0.725678	1.431552
C	2.897932	0.144433	-1.101672
C	2.751184	0.998053	1.018760
H	-3.810566	0.708342	-1.620024
H	-1.867012	-1.001855	0.050987
H	-3.663732	2.421721	0.098420
H	-4.999936	1.801777	1.062482
H	-3.412017	2.006602	1.792627
H	-3.772616	-1.738005	1.285717
H	-3.556302	-0.489629	2.514042
H	-5.109431	-0.677053	1.700706
H	-3.444476	-2.179796	-1.676670
H	0.801626	2.486708	-0.001584
H	0.920725	1.817542	-1.643907
H	-6.529698	-3.587440	-1.222288
H	-6.551475	-2.976372	-2.863724
H	-5.085983	-3.725105	-2.228524
H	-7.218102	-1.208406	-0.355417
H	-6.192344	0.171425	-0.750134
H	-7.200604	-0.576530	-1.987374
H	4.683420	-2.074846	-1.383045
H	5.776417	-0.720379	-1.469501
H	5.160557	0.813126	2.556201
H	4.491194	-0.783256	2.758015
H	5.314726	-2.605479	0.886380
H	6.822678	-2.282248	0.058953
H	6.803569	0.061479	0.952684
H	6.832985	-1.131052	2.233179

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	1.338022
O1	C14	1.422645
O2	C12	1.203576
O3	C23	1.198726
O4	C24	1.198847
N5	C24	1.393987
N5	C14	1.419500
N5	C23	1.393792
C6	C9	1.508579
C6	C8	1.521971
C6	C7	1.496690
C6	C10	1.509361
C7	H25	1.087592
C7	C8	1.507303
C7	C11	1.486096
C8	H26	1.084792
C8	C12	1.477497
C9	H27	1.086854
C9	H28	1.092217
C9	H29	1.091713
C10	H32	1.091894
C10	H30	1.089011
C10	H31	1.091330
C11	H33	1.086205
C11	C13	1.333387
C13	C15	1.498412
C13	C16	1.498139
C14	H35	1.089818
C14	H34	1.090185
C15	H36	1.092890
C15	H38	1.089293
C15	H37	1.092738
C16	H39	1.092844
C16	H40	1.088170
C16	H41	1.092933
C17	C19	1.484064
C17	C23	1.487224
C17	C18	1.332772
C18	C24	1.488329
C18	C20	1.484566
C19	C21	1.530325
C19	H43	1.094869
C19	H42	1.092340
C20	H45	1.094897
C20	C22	1.530297
C20	H44	1.092201
C21	H46	1.093866
C21	C22	1.529410
C21	H47	1.090913
C22	H48	1.093926
C22	H49	1.090979

Total SCF energy

	Value	Units
Total Energy	-1094.85604577	Eh
Nuclear Repulsion	2030.73699711	Eh
Electronic Energy	-3125.59304288	Eh
One Electron Energy	-5523.26423203	Eh
Two Electron Energy	2397.67118915	Eh
Potential Energy	-2184.95140996	Eh
Kinetic Energy	1090.09536420	Eh
Virial Ratio	2.00436722
Dispersion correction	-0.022556461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.70529	24.49927	0.79398
y	-13.64376	12.50580	-1.13796
z	4.32919	-3.69325	0.63594
μ [Debye]			3.87970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85604577	Eh
Final Single Point Energy	-1094.87860223
Nuclear Repulsion	2030.73699711	Eh
Dispersion correction	-0.022556461	Eh

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