Tetramethrin_RS_CONF114_gas

Title:	Tetramethrin_RS_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406713
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_RS_CONF114_gas
O	0.461807	-1.156033	-0.078709
O	1.684173	-0.274637	-1.738385
O	-1.764270	0.855025	-1.226214
O	-2.440665	-3.301553	0.491811
N	-1.786778	-1.356642	-0.571086
C	2.375455	1.807407	0.520748
C	3.540689	0.866165	0.477323
C	2.127178	0.309053	0.552440
C	2.113952	2.532209	1.819334
C	2.011597	2.621570	-0.696010
C	4.416806	0.716081	-0.702601
C	1.447110	-0.374872	-0.565465
C	5.743222	0.872915	-0.704156
C	-0.470668	-1.714929	-0.986807
C	6.532474	0.685508	-1.965939
C	6.571717	1.240140	0.490458
C	-3.614490	-0.087811	0.019488
C	-3.809707	-1.305417	0.525260
C	-4.549397	1.056166	0.160403
C	-5.007508	-1.727312	1.294296
C	-5.575445	0.743860	1.251933
C	-6.114035	-0.682387	1.133948
C	-2.301734	-0.067570	-0.679772
C	-2.635051	-2.157072	0.190627
H	4.053299	0.758677	1.427396
H	1.841929	-0.083736	1.521400
H	1.058540	2.794069	1.914788
H	2.386326	1.929893	2.687250
H	2.691491	3.457489	1.864408
H	0.940427	2.829712	-0.712021
H	2.538909	3.576363	-0.661754
H	2.266151	2.140195	-1.635129
H	3.940253	0.459624	-1.639614
H	-0.388605	-2.800446	-0.957023
H	-0.287520	-1.359751	-1.999458
H	7.279272	-0.104421	-1.849053
H	5.898087	0.422549	-2.811204
H	7.080851	1.594504	-2.226655
H	7.143278	2.150915	0.292036
H	5.990947	1.415450	1.393683
H	7.304063	0.458224	0.710180
H	-3.996904	1.971121	0.385641
H	-5.045576	1.239477	-0.798219
H	-5.345065	-2.711946	0.962992
H	-4.735877	-1.848223	2.348000
H	-5.107935	0.874025	2.232292
H	-6.396689	1.460324	1.203147
H	-6.587614	-0.808142	0.155866
H	-6.893234	-0.852674	1.878279

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	1.416516
O1	C12	1.348320
O2	C12	1.200828
O3	C23	1.199437
O4	C24	1.199306
N5	C14	1.425952
N5	C24	1.393005
N5	C23	1.392372
C6	C9	1.509983
C6	C10	1.508560
C6	C7	1.498530
C6	C8	1.519115
C7	H25	1.084879
C7	C8	1.521194
C7	C11	1.477270
C8	C12	1.476468
C8	H26	1.083759
C9	H27	1.091594
C9	H28	1.090986
C9	H29	1.091662
C10	H31	1.091266
C10	H32	1.085571
C10	H30	1.091322
C11	C13	1.335657
C11	H33	1.082066
C13	C16	1.499453
C13	C15	1.500045
C14	H34	1.089022
C14	H35	1.088649
C15	H37	1.089067
C15	H36	1.093324
C15	H38	1.093144
C16	H40	1.088045
C16	H39	1.093419
C16	H41	1.093618
C17	C19	1.484113
C17	C23	1.487516
C17	C18	1.332846
C18	C20	1.484634
C18	C24	1.488997
C19	C21	1.530277
C19	H42	1.092302
C19	H43	1.094876
C20	H45	1.094849
C20	H44	1.092342
C20	C22	1.530353
C21	H46	1.093898
C21	H47	1.090936
C21	C22	1.529111
C22	H48	1.093954
C22	H49	1.090953

Total SCF energy

	Value	Units
Total Energy	-1094.85227429	Eh
Nuclear Repulsion	2070.87199216	Eh
Electronic Energy	-3165.72426644	Eh
One Electron Energy	-5603.76955384	Eh
Two Electron Energy	2438.04528739	Eh
Potential Energy	-2184.93769528	Eh
Kinetic Energy	1090.08542099	Eh
Virial Ratio	2.00437292
Dispersion correction	-0.022627700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.96290	-18.08975	-1.12686
y	17.57391	-16.99927	0.57464
z	6.53227	-5.53338	0.99890
μ [Debye]			4.09680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85227429	Eh
Final Single Point Energy	-1094.87490199
Nuclear Repulsion	2070.87199216	Eh
Dispersion correction	-0.022627700	Eh

Report data

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