Tetramethrin_RS_CONF40_gas

Title:	Tetramethrin_RS_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403764
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_CONF40_gas
O	0.692034	-0.682783	-0.227566
O	2.314886	-1.375194	1.136557
O	-1.817707	-2.425215	-1.727559
O	-1.928984	0.633992	1.640888
N	-1.543670	-1.057727	0.113697
C	4.311791	0.132873	-0.668944
C	3.627209	1.258875	0.030407
C	2.801619	0.163011	-0.649413
C	4.929213	0.441203	-2.014755
C	5.097178	-0.895947	0.107908
C	3.634755	1.415013	1.506463
C	1.967899	-0.720232	0.191280
C	2.649685	1.971649	2.212174
C	-0.240095	-1.452739	0.518034
C	2.740988	2.115311	3.700589
C	1.378662	2.477287	1.600918
C	-3.454881	-0.746203	-1.130682
C	-3.484020	0.151904	-0.146900
C	-4.503154	-0.909627	-2.168222
C	-4.577661	1.127165	0.087431
C	-5.427145	0.309748	-2.157116
C	-5.804235	0.725980	-0.734869
C	-2.203052	-1.541829	-1.015209
C	-2.254714	-0.000595	0.675958
H	3.603007	2.196556	-0.519668
H	2.320986	0.457093	-1.575647
H	5.944626	0.822724	-1.892946
H	4.983068	-0.455668	-2.634348
H	4.360333	1.191222	-2.566277
H	6.129772	-0.556806	0.213731
H	4.700172	-1.092918	1.098180
H	5.117505	-1.844593	-0.430623
H	4.515317	1.062472	2.033620
H	-0.128433	-1.275658	1.587336
H	-0.104854	-2.515517	0.315168
H	3.678326	1.724035	4.093445
H	2.659120	3.162916	4.000953
H	1.921783	1.584580	4.191343
H	0.513965	1.946135	2.005383
H	1.231094	3.533941	1.838239
H	1.352004	2.371980	0.518380
H	-4.046646	-1.051796	-3.150311
H	-5.067837	-1.826389	-1.969350
H	-4.816175	1.181199	1.151926
H	-4.234219	2.129258	-0.189316
H	-4.926422	1.143926	-2.656959
H	-6.326563	0.096840	-2.736572
H	-6.311849	-0.106135	-0.238494
H	-6.516902	1.551467	-0.762085

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	1.420428
O1	C12	1.343379
O2	C12	1.201218
O3	C23	1.198459
O4	C24	1.199954
N5	C24	1.392569
N5	C14	1.420856
N5	C23	1.394119
C6	C9	1.512443
C6	C8	1.510599
C6	C10	1.509570
C6	C7	1.491853
C7	C11	1.484310
C7	H25	1.087389
C7	C8	1.531232
C8	H26	1.084159
C8	C12	1.477150
C9	H27	1.091540
C9	H28	1.091409
C9	H29	1.091022
C10	H32	1.091035
C10	H31	1.084919
C10	H30	1.092001
C11	H33	1.085159
C11	C13	1.333505
C13	C16	1.498267
C13	C15	1.498117
C14	H34	1.089602
C14	H35	1.090386
C15	H37	1.092885
C15	H36	1.089052
C15	H38	1.092525
C16	H40	1.092985
C16	H41	1.087975
C16	H39	1.092435
C17	C23	1.487760
C17	C19	1.483938
C17	C18	1.332393
C18	C24	1.487126
C18	C20	1.483946
C19	H42	1.092296
C19	H43	1.094929
C19	C21	1.529954
C20	H45	1.094866
C20	H44	1.092226
C20	C22	1.530232
C21	C22	1.529128
C21	H46	1.093810
C21	H47	1.090895
C22	H49	1.090900
C22	H48	1.093835

Total SCF energy

	Value	Units
Total Energy	-1094.85223063	Eh
Nuclear Repulsion	2109.37982483	Eh
Electronic Energy	-3204.23205546	Eh
One Electron Energy	-5680.79505684	Eh
Two Electron Energy	2476.56300137	Eh
Potential Energy	-2184.95187077	Eh
Kinetic Energy	1090.09964014	Eh
Virial Ratio	2.00435978
Dispersion correction	-0.024165516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.48467	-11.80478	-1.32011
y	13.59831	-12.76293	0.83538
z	0.50801	-1.22894	-0.72094
μ [Debye]			4.37329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85223063	Eh
Final Single Point Energy	-1094.87639614
Nuclear Repulsion	2109.37982483	Eh
Dispersion correction	-0.024165516	Eh

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