Tetramethrin_1R_CONF125_octanol

Title:	Tetramethrin_1R_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444301
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_CONF125_octanol
O	0.241731	1.417830	0.143778
O	1.575701	1.141065	1.923661
O	-2.973672	2.625269	-0.917316
O	-1.574193	-0.813104	1.697745
N	-2.013651	1.143232	0.566748
C	3.737663	1.082204	-0.394201
C	3.538923	-0.281649	0.195889
C	2.332842	0.514987	-0.258616
C	4.203891	2.192184	0.515313
C	4.257568	1.216835	-1.804687
C	3.892498	-1.523556	-0.521755
C	1.382041	1.040371	0.737397
C	4.618179	-2.537944	-0.039044
C	-0.847653	1.867361	0.941664
C	4.886191	-3.754981	-0.873286
C	5.216349	-2.583337	1.334607
C	-3.905832	0.423068	-0.528539
C	-3.497774	-0.586569	0.241822
C	-5.109645	0.402470	-1.394968
C	-4.165980	-1.905818	0.346826
C	-5.987049	-0.795031	-1.024071
C	-5.164526	-2.063749	-0.801705
C	-2.955684	1.553488	-0.369564
C	-2.261338	-0.170054	0.946870
H	3.661781	-0.312281	1.273190
H	1.877642	0.210480	-1.194873
H	5.293919	2.252016	0.488998
H	3.914149	2.048035	1.554138
H	3.815506	3.159002	0.187950
H	3.854854	0.463865	-2.481036
H	5.346005	1.128806	-1.821040
H	3.999266	2.195344	-2.214532
H	3.512988	-1.614431	-1.535591
H	-1.008306	2.926500	0.748181
H	-0.650031	1.727613	2.002472
H	4.519796	-4.658694	-0.378357
H	5.959448	-3.900717	-1.023192
H	4.415338	-3.696284	-1.854747
H	5.123246	-1.651034	1.888237
H	6.280312	-2.827128	1.280139
H	4.751849	-3.372222	1.933039
H	-5.665012	1.338370	-1.297291
H	-4.797906	0.346281	-2.443052
H	-3.425087	-2.708975	0.334834
H	-4.671678	-1.978793	1.315144
H	-6.545085	-0.562814	-0.112295
H	-6.727306	-0.961475	-1.807925
H	-4.621153	-2.308821	-1.718820
H	-5.825778	-2.906876	-0.596744

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	1.423186
O1	C12	1.339838
O2	C12	1.206178
O3	C23	1.203773
O4	C24	1.203950
N5	C14	1.422841
N5	C23	1.390114
N5	C24	1.389447
C6	C7	1.499266
C6	C8	1.521066
C6	C9	1.508854
C6	C10	1.509271
C7	C8	1.515201
C7	H25	1.084716
C7	C11	1.477282
C8	H26	1.084670
C8	C12	1.473802
C9	H28	1.088066
C9	H27	1.091986
C9	H29	1.092129
C10	H32	1.091867
C10	H31	1.092113
C10	H30	1.089307
C11	C13	1.337388
C11	H33	1.086347
C13	C16	1.498928
C13	C15	1.499656
C14	H35	1.088071
C14	H34	1.088586
C15	H36	1.093571
C15	H37	1.093431
C15	H38	1.090144
C16	H39	1.088285
C16	H40	1.092894
C16	H41	1.093719
C17	C23	1.485228
C17	C19	1.483337
C17	C18	1.333917
C18	C20	1.482546
C18	C24	1.483021
C19	H43	1.094906
C19	H42	1.092649
C19	C21	1.530167
C20	H44	1.092761
C20	H45	1.094850
C20	C22	1.530085
C21	H46	1.093922
C21	H47	1.090922
C21	C22	1.528279
C22	H49	1.090929
C22	H48	1.093807

Solvation input


CPCM Dielectric	-0.03157185Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.88034133	Eh
Nuclear Repulsion	2049.00835386	Eh
Electronic Energy	-3143.88869519	Eh
One Electron Energy	-5560.29716755	Eh
Two Electron Energy	2416.40847236	Eh
Potential Energy	-2184.91541472	Eh
Kinetic Energy	1090.03507339	Eh
Virial Ratio	2.00444506
Dispersion correction	-0.021811923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.89833	-21.96776	-1.06943
y	-14.56630	13.60571	-0.96059
z	-7.88405	6.60131	-1.28274
μ [Debye]			4.89706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88034133	Eh
Final Single Point Energy	-1094.90215325
CPCM Dielectric	-0.03157185	Eh
Nuclear Repulsion	2049.00835386	Eh
Dispersion correction	-0.021811923	Eh

Report data

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