Tetramethrin_RS_CONF188_gas

Title:	Tetramethrin_RS_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464418
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_CONF188_gas
O	0.362041	0.500633	0.314351
O	1.775508	2.139620	-0.228869
O	-2.382194	1.275534	2.198672
O	-2.016062	-0.679156	-1.894861
N	-1.912740	0.558406	0.053128
C	3.821273	0.598384	1.550424
C	3.986084	0.041245	0.179065
C	2.591502	0.125764	0.798511
C	4.229923	-0.280628	2.710274
C	4.056621	2.065099	1.814353
C	4.387762	0.874895	-0.980361
C	1.584801	1.050242	0.242256
C	4.086718	0.607484	-2.250522
C	-0.713716	1.283293	-0.182445
C	4.562124	1.487586	-3.365604
C	3.240152	-0.555581	-2.668370
C	-3.698921	-0.437032	1.110054
C	-3.589195	-1.012859	-0.086560
C	-4.741918	-0.753040	2.117411
C	-4.477887	-2.083554	-0.602739
C	-5.859945	-1.561883	1.456963
C	-5.306789	-2.659520	0.547686
C	-2.616214	0.572586	1.256343
C	-2.432348	-0.410939	-0.802964
H	4.353975	-0.981373	0.142540
H	2.173598	-0.814430	1.139120
H	5.288744	-0.146176	2.938912
H	3.660986	-0.032288	3.607857
H	4.070824	-1.338851	2.498662
H	3.496431	2.387273	2.693689
H	5.115538	2.232178	2.021915
H	3.768422	2.707910	0.988275
H	4.988270	1.753096	-0.767556
H	-0.603638	1.456931	-1.253112
H	-0.765201	2.242633	0.332532
H	5.166985	2.316942	-3.001698
H	5.159371	0.924963	-4.087489
H	3.716639	1.906518	-3.916609
H	2.911312	-1.168093	-1.831410
H	2.346443	-0.209561	-3.193628
H	3.779272	-1.201175	-3.366209
H	-4.290736	-1.314403	2.941761
H	-5.128965	0.165470	2.563835
H	-5.127488	-1.671772	-1.381699
H	-3.888206	-2.862020	-1.091931
H	-6.502869	-1.997411	2.223146
H	-6.490883	-0.889090	0.869136
H	-6.122392	-3.264278	0.149203
H	-4.680681	-3.334211	1.138284

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	1.420076
O1	C12	1.342539
O2	C12	1.202112
O3	C23	1.198701
O4	C24	1.198947
N5	C14	1.420779
N5	C24	1.393742
N5	C23	1.393845
C6	C10	1.508741
C6	C8	1.516931
C6	C9	1.511592
C6	C7	1.489360
C7	C8	1.528305
C7	H25	1.087394
C7	C11	1.483437
C8	H26	1.083800
C8	C12	1.475644
C9	H29	1.090838
C9	H27	1.091538
C9	H28	1.091337
C10	H31	1.091926
C10	H32	1.085665
C10	H30	1.091256
C11	H33	1.084958
C11	C13	1.332458
C13	C15	1.497998
C13	C16	1.497996
C14	H34	1.090227
C14	H35	1.090039
C15	H36	1.089089
C15	H37	1.092871
C15	H38	1.092683
C16	H41	1.092896
C16	H40	1.092859
C16	H39	1.088030
C17	C23	1.487610
C17	C19	1.484073
C17	C18	1.332479
C18	C20	1.484117
C18	C24	1.487897
C19	H42	1.094644
C19	C21	1.529838
C19	H43	1.092136
C20	H45	1.092265
C20	C22	1.530455
C20	H44	1.094680
C21	H47	1.093743
C21	H46	1.090904
C21	C22	1.528912
C22	H48	1.090747
C22	H49	1.093629

Total SCF energy

	Value	Units
Total Energy	-1094.85259980	Eh
Nuclear Repulsion	2077.19914544	Eh
Electronic Energy	-3172.05174525	Eh
One Electron Energy	-5616.44789448	Eh
Two Electron Energy	2444.39614923	Eh
Potential Energy	-2184.95394004	Eh
Kinetic Energy	1090.10134023	Eh
Virial Ratio	2.00435855
Dispersion correction	-0.022911343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98247	-16.93960	-0.95713
y	-5.99893	4.78925	-1.20968
z	-0.86959	1.23260	0.36301
μ [Debye]			4.02792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8525998	Eh
Final Single Point Energy	-1094.87551115
Nuclear Repulsion	2077.19914544	Eh
Dispersion correction	-0.022911343	Eh

Report data

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