Tetramethrin_RS_CONF27_gas

Title:	Tetramethrin_RS_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414738
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_CONF27_gas
O	1.299207	-1.489700	-0.149724
O	2.338366	-2.079591	-2.045962
O	-0.996357	-0.516994	-2.384589
O	-1.514766	-1.911930	1.911971
N	-1.008176	-1.526275	-0.307231
C	3.945357	-0.083731	0.547844
C	2.954570	0.926546	0.066460
C	3.245527	-0.313358	-0.776306
C	5.407971	0.281832	0.438203
C	3.653663	-0.941026	1.755187
C	1.679157	1.194880	0.770214
C	2.268828	-1.382113	-1.072266
C	0.756994	2.076418	0.379974
C	0.177037	-2.307769	-0.426815
C	-0.425200	2.392275	1.246485
C	0.813327	2.827615	-0.914667
C	-2.600788	0.093459	-0.679374
C	-2.749388	-0.310999	0.581308
C	-3.439258	1.117629	-1.350073
C	-3.764094	0.208331	1.531652
C	-4.701636	1.366185	-0.522611
C	-4.391085	1.486689	0.969647
C	-1.457017	-0.639569	-1.284774
C	-1.716151	-1.340305	0.876550
H	3.400914	1.815955	-0.368557
H	3.868695	-0.139229	-1.645852
H	5.606656	0.910375	-0.430795
H	5.734458	0.830587	1.323533
H	6.030037	-0.610522	0.349789
H	2.609337	-1.218891	1.862271
H	4.234706	-1.863753	1.712264
H	3.950465	-0.410119	2.661814
H	1.518401	0.681446	1.711671
H	0.138192	-3.107257	0.311235
H	0.241195	-2.731352	-1.427405
H	-0.483217	1.740543	2.118186
H	-0.378386	3.424601	1.604276
H	-1.362268	2.298444	0.693117
H	0.814898	3.907838	-0.747887
H	1.682164	2.577162	-1.519255
H	-0.068969	2.605181	-1.520893
H	-2.859959	2.041027	-1.462028
H	-3.687585	0.802306	-2.365766
H	-4.528126	-0.557154	1.701658
H	-3.307673	0.390905	2.507431
H	-5.202770	2.268911	-0.874956
H	-5.401838	0.540961	-0.680778
H	-5.299600	1.726874	1.523869
H	-3.704418	2.323489	1.128194

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	1.416080
O1	C12	1.342693
O2	C12	1.199748
O3	C23	1.198676
O4	C24	1.199753
N5	C23	1.394022
N5	C24	1.391816
N5	C14	1.424698
C6	C7	1.494674
C6	C9	1.511588
C6	C10	1.509211
C6	C8	1.515211
C7	C11	1.481199
C7	H25	1.086053
C7	C8	1.527178
C8	H26	1.083868
C8	C12	1.477759
C9	H28	1.091575
C9	H27	1.090733
C9	H29	1.091366
C10	H32	1.091754
C10	H30	1.085952
C10	H31	1.091274
C11	C13	1.334084
C11	H33	1.084342
C13	C16	1.497854
C13	C15	1.499396
C14	H34	1.088764
C14	H35	1.088448
C15	H36	1.089946
C15	H37	1.093573
C15	H38	1.092299
C16	H40	1.087718
C16	H39	1.093023
C16	H41	1.093359
C17	C19	1.483844
C17	C18	1.332287
C17	C23	1.487297
C18	C24	1.488025
C18	C20	1.484077
C19	H42	1.095803
C19	C21	1.529729
C19	H43	1.092120
C20	H45	1.092611
C20	H44	1.094812
C20	C22	1.530741
C21	C22	1.528986
C21	H46	1.090961
C21	H47	1.093752
C22	H49	1.094021
C22	H48	1.090986

Total SCF energy

	Value	Units
Total Energy	-1094.84747944	Eh
Nuclear Repulsion	2230.23384549	Eh
Electronic Energy	-3325.08132493	Eh
One Electron Energy	-5922.07750768	Eh
Two Electron Energy	2596.99618275	Eh
Potential Energy	-2184.95505640	Eh
Kinetic Energy	1090.10757696	Eh
Virial Ratio	2.00434811
Dispersion correction	-0.028917188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09849	-4.08567	-0.98719
y	20.10756	-18.81970	1.28786
z	8.54884	-7.76467	0.78417
μ [Debye]			4.58090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84747944	Eh
Final Single Point Energy	-1094.87639663
Nuclear Repulsion	2230.23384549	Eh
Dispersion correction	-0.028917188	Eh

Report data

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