Tetramethrin_1R_CONF107_gas

Title:	Tetramethrin_1R_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404240
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_1R_CONF107_gas
O	0.356151	0.824194	0.487855
O	1.937188	2.202818	-0.295114
O	-2.765146	1.106916	2.244500
O	-1.577566	0.784605	-2.135083
N	-1.876390	1.204599	0.114266
C	2.952741	-0.635019	-1.320367
C	3.885481	-0.036770	-0.317856
C	2.416251	-0.122246	0.007581
C	2.657294	0.120609	-2.593597
C	2.927546	-2.134436	-1.493322
C	4.872870	-0.869181	0.417131
C	1.590873	1.102345	0.041724
C	5.172767	-0.763106	1.712214
C	-0.631031	1.838671	0.378173
C	6.207272	-1.644221	2.344753
C	4.531243	0.230338	2.632362
C	-3.851641	0.049972	0.357013
C	-3.504921	-0.044955	-0.926400
C	-5.080122	-0.530538	0.954277
C	-4.277486	-0.765910	-1.968450
C	-6.042303	-0.952289	-0.158669
C	-5.317036	-1.667578	-1.299073
C	-2.809865	0.830735	1.078594
C	-2.217359	0.671930	-1.126833
H	4.221410	0.968281	-0.563450
H	2.109445	-0.893719	0.705121
H	3.330499	-0.214114	-3.385011
H	2.787003	1.195183	-2.486067
H	1.634212	-0.061065	-2.929130
H	3.100676	-2.664459	-0.556661
H	3.694792	-2.453999	-2.201870
H	1.962051	-2.457002	-1.886423
H	5.412675	-1.603616	-0.174545
H	-0.388466	2.528492	-0.428920
H	-0.710262	2.390233	1.314752
H	6.629098	-2.356159	1.636413
H	5.784694	-2.209235	3.179303
H	7.028787	-1.051992	2.755357
H	5.290913	0.856971	3.106135
H	3.998910	-0.274518	3.442667
H	3.829987	0.889245	2.125894
H	-4.807836	-1.387259	1.579194
H	-5.550278	0.188026	1.629320
H	-4.762043	-0.039517	-2.629054
H	-3.604982	-1.342709	-2.607295
H	-6.823289	-1.594315	0.251381
H	-6.545842	-0.065050	-0.553486
H	-6.036823	-2.015158	-2.041511
H	-4.820018	-2.559820	-0.907436

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	1.419761
O1	C12	1.341991
O2	C12	1.201846
O3	C23	1.199005
O4	C24	1.199416
N5	C14	1.422186
N5	C24	1.392955
N5	C23	1.393226
C6	C9	1.509761
C6	C7	1.494301
C6	C8	1.521251
C6	C10	1.509569
C7	H25	1.087792
C7	C8	1.507266
C7	C11	1.485951
C8	H26	1.084372
C8	C12	1.477172
C9	H29	1.091918
C9	H27	1.091595
C9	H28	1.087702
C10	H31	1.092166
C10	H32	1.091219
C10	H30	1.090061
C11	H33	1.086676
C11	C13	1.333578
C13	C15	1.498890
C13	C16	1.498385
C14	H35	1.089807
C14	H34	1.089078
C15	H38	1.092803
C15	H36	1.089283
C15	H37	1.092834
C16	H40	1.093093
C16	H39	1.092808
C16	H41	1.087395
C17	C23	1.488478
C17	C19	1.484211
C17	C18	1.332807
C18	C20	1.484083
C18	C24	1.487250
C19	C21	1.530462
C19	H42	1.094820
C19	H43	1.092275
C20	H45	1.092283
C20	C22	1.530273
C20	H44	1.094915
C21	H47	1.093904
C21	H46	1.090998
C21	C22	1.529108
C22	H49	1.093847
C22	H48	1.090926

Total SCF energy

	Value	Units
Total Energy	-1094.85460659	Eh
Nuclear Repulsion	2073.46261264	Eh
Electronic Energy	-3168.31721923	Eh
One Electron Energy	-5608.78563873	Eh
Two Electron Energy	2440.46841950	Eh
Potential Energy	-2184.95184918	Eh
Kinetic Energy	1090.09724260	Eh
Virial Ratio	2.00436416
Dispersion correction	-0.023062259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71244	-16.85101	-1.13857
y	-16.22968	14.97668	-1.25300
z	-0.76845	0.66506	-0.10339
μ [Debye]			4.31136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85460659	Eh
Final Single Point Energy	-1094.87766885
Nuclear Repulsion	2073.46261264	Eh
Dispersion correction	-0.023062259	Eh

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