Tetramethrin_1R_CONF164_octanol

Title:	Tetramethrin_1R_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464039
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF164_octanol
O	0.192969	0.681472	0.435694
O	1.747228	1.010813	2.000053
O	-2.660357	2.593124	-0.192308
O	-2.080095	-1.636101	1.359893
N	-2.070352	0.600520	0.806897
C	3.647530	1.182826	-0.494352
C	3.768739	-0.173162	0.131907
C	2.394128	0.369453	-0.216637
C	3.974989	2.395938	0.341673
C	4.008363	1.358584	-1.949553
C	4.271041	-1.355694	-0.597094
C	1.456475	0.720684	0.863461
C	5.217669	-2.187265	-0.152448
C	-0.829853	0.968100	1.389832
C	5.627651	-3.388529	-0.948044
C	5.918816	-2.002948	1.166719
C	-3.992890	0.588849	-0.459508
C	-3.828575	-0.651437	0.003887
C	-5.114827	1.034847	-1.321526
C	-4.750866	-1.786221	-0.246634
C	-5.845082	-0.189426	-1.876563
C	-6.072222	-1.250893	-0.800386
C	-2.868488	1.427930	0.024890
C	-2.581066	-0.693216	0.804906
H	3.995516	-0.150902	1.193181
H	1.923796	-0.055029	-1.097014
H	5.018723	2.675967	0.184733
H	3.841085	2.233696	1.408625
H	3.360743	3.250672	0.049821
H	3.684537	0.525609	-2.572523
H	5.090116	1.456901	-2.063786
H	3.550814	2.265073	-2.350590
H	3.813542	-1.565081	-1.559705
H	-0.840764	2.031377	1.628946
H	-0.677939	0.399715	2.306774
H	5.057682	-3.486761	-1.872073
H	5.489591	-4.306281	-0.369152
H	6.689007	-3.346944	-1.207704
H	6.232981	-0.971637	1.332481
H	6.810790	-2.627007	1.228954
H	5.278313	-2.283016	2.007154
H	-5.795717	1.658785	-0.733294
H	-4.745043	1.671596	-2.128763
H	-4.285901	-2.479538	-0.955313
H	-4.911622	-2.357315	0.670881
H	-6.797718	0.117647	-2.310447
H	-5.254752	-0.620778	-2.690344
H	-6.662880	-2.075620	-1.201695
H	-6.655325	-0.817918	0.017754

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	1.427830
O1	C12	1.334530
O2	C12	1.208534
O3	C23	1.203400
O4	C24	1.203335
N5	C23	1.390382
N5	C14	1.419072
N5	C24	1.390894
C6	C8	1.519776
C6	C9	1.509241
C6	C10	1.509537
C6	C7	1.498531
C7	H25	1.085461
C7	C11	1.477204
C7	C8	1.518377
C8	H26	1.084648
C8	C12	1.472810
C9	H28	1.087492
C9	H27	1.091983
C9	H29	1.092266
C10	H30	1.089405
C10	H31	1.092202
C10	H32	1.091744
C11	C13	1.336161
C11	H33	1.086171
C13	C16	1.505251
C13	C15	1.498030
C14	H35	1.089460
C14	H34	1.089886
C15	H37	1.093821
C15	H38	1.093448
C15	H36	1.090112
C16	H39	1.090770
C16	H40	1.090385
C16	H41	1.093167
C17	C23	1.484243
C17	C19	1.483486
C17	C18	1.334183
C18	C20	1.483616
C18	C24	1.483124
C19	H43	1.092621
C19	H42	1.094955
C19	C21	1.529766
C20	H45	1.092623
C20	H44	1.095037
C20	C22	1.529444
C21	H47	1.093981
C21	C22	1.528549
C21	H46	1.090901
C22	H48	1.090917
C22	H49	1.093997

Solvation input


CPCM Dielectric	-0.03028913Eh
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	-1094.88047305	Eh
Nuclear Repulsion	2029.61725334	Eh
Electronic Energy	-3124.49772640	Eh
One Electron Energy	-5521.30758251	Eh
Two Electron Energy	2396.80985612	Eh
Potential Energy	-2184.91454092	Eh
Kinetic Energy	1090.03406787	Eh
Virial Ratio	2.00444610
Dispersion correction	-0.021563391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.54719	-22.78603	-1.23884
y	-8.14264	7.47380	-0.66884
z	-10.74516	9.27227	-1.47290
μ [Debye]			5.17897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88047305	Eh
Final Single Point Energy	-1094.90203644
CPCM Dielectric	-0.03028913	Eh
Nuclear Repulsion	2029.61725334	Eh
Dispersion correction	-0.021563391	Eh

Report data

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