Tetramethrin_RR_CONF61_water

Title:	Tetramethrin_RR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464373
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_RR_CONF61_water
O	-0.443715	1.780738	0.259490
O	-1.511129	1.761296	-1.717307
O	2.847977	1.973285	1.705149
O	1.129567	-0.073936	-1.969054
N	1.783593	1.283524	-0.223607
C	-4.031509	1.167767	0.061640
C	-3.506595	-0.103622	-0.503991
C	-2.554207	0.830047	0.223740
C	-4.479746	2.263979	-0.872335
C	-4.830523	1.119570	1.341596
C	-3.840202	-1.427420	0.082158
C	-1.491153	1.497821	-0.538200
C	-2.981026	-2.433249	0.265388
C	0.759875	2.274737	-0.311639
C	-3.427282	-3.736207	0.854727
C	-1.524968	-2.358032	-0.078836
C	3.465578	-0.075106	0.572952
C	2.943975	-0.689569	-0.490089
C	4.614505	-0.573473	1.366792
C	3.394611	-1.994483	-1.030656
C	5.315852	-1.690674	0.593024
C	4.316804	-2.673394	-0.015819
C	2.710004	1.178596	0.809269
C	1.847454	0.150254	-1.025843
H	-3.381502	-0.092337	-1.584565
H	-2.265336	0.528012	1.223722
H	-4.314205	3.248722	-0.431465
H	-3.982779	2.237364	-1.839010
H	-5.551158	2.164353	-1.056193
H	-5.884045	0.928994	1.126988
H	-4.483634	0.342363	2.022838
H	-4.767941	2.073818	1.867519
H	-4.879726	-1.581161	0.359766
H	1.065720	3.143829	0.265378
H	0.623078	2.574488	-1.347710
H	-3.266644	-4.558486	0.152923
H	-2.850036	-3.978488	1.750684
H	-4.482830	-3.724799	1.125740
H	-0.913812	-2.370330	0.828046
H	-1.224971	-3.232266	-0.661439
H	-1.257080	-1.471160	-0.649923
H	5.306206	0.243521	1.586270
H	4.256987	-0.937074	2.335606
H	2.532756	-2.625826	-1.260748
H	3.913883	-1.833037	-1.980754
H	5.921384	-1.249704	-0.203799
H	6.003606	-2.216610	1.255867
H	3.711578	-3.113102	0.781741
H	4.845826	-3.495939	-0.498103

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	1.420863
O1	C12	1.346654
O2	C12	1.208351
O3	C23	1.205474
O4	C24	1.206346
N5	C24	1.389950
N5	C14	1.427673
N5	C23	1.391431
C6	C8	1.524058
C6	C10	1.509647
C6	C9	1.508279
C6	C7	1.487247
C7	H25	1.087849
C7	C11	1.485700
C7	C8	1.519333
C8	H26	1.083806
C8	C12	1.468523
C9	H27	1.091553
C9	H28	1.087265
C9	H29	1.091628
C10	H32	1.091376
C10	H30	1.091918
C10	H31	1.090171
C11	C13	1.335458
C11	H33	1.086882
C13	C15	1.498054
C13	C16	1.498083
C14	H35	1.087202
C14	H34	1.087111
C15	H38	1.089844
C15	H37	1.093001
C15	H36	1.092921
C16	H40	1.092570
C16	H41	1.088323
C16	H39	1.093663
C17	C19	1.482763
C17	C23	1.482736
C17	C18	1.334050
C18	C20	1.482594
C18	C24	1.481450
C19	H42	1.092749
C19	H43	1.094818
C19	C21	1.529295
C20	C22	1.530116
C20	H45	1.094712
C20	H44	1.092854
C21	C22	1.527915
C21	H47	1.090401
C21	H46	1.093641
C22	H48	1.093501
C22	H49	1.090432

Solvation input


CPCM Dielectric	-0.03896342Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86836658	Eh
Nuclear Repulsion	2123.82683350	Eh
Electronic Energy	-3218.69520008	Eh
One Electron Energy	-5710.01633010	Eh
Two Electron Energy	2491.32113002	Eh
Potential Energy	-2184.90230474	Eh
Kinetic Energy	1090.03393816	Eh
Virial Ratio	2.00443512
Dispersion correction	-0.024278332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49916	15.57339	1.07424
y	-17.62928	16.01104	-1.61824
z	5.51901	-4.34645	1.17256
μ [Debye]			5.76690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86836658	Eh
Final Single Point Energy	-1094.89264491
CPCM Dielectric	-0.03896342	Eh
Nuclear Repulsion	2123.8268335	Eh
Dispersion correction	-0.024278332	Eh

Report data

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