Tetramethrin_RR_CONF230_water

Title:	Tetramethrin_RR_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464358
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_CONF230_water
O	-0.530792	1.144692	0.877721
O	-1.766927	2.756502	1.792136
O	1.731826	1.746852	-1.440058
O	2.272037	-0.123121	2.666427
N	1.761737	1.088949	0.769507
C	-3.109440	0.883271	-0.886121
C	-2.839682	-0.326797	-0.041379
C	-2.872422	1.031083	0.611235
C	-2.064532	1.321522	-1.881929
C	-4.518768	1.149674	-1.352297
C	-3.904247	-1.311699	0.278636
C	-1.692681	1.729980	1.151530
C	-4.098685	-2.455339	-0.383737
C	0.658934	1.845618	1.245816
C	-5.183823	-3.410936	0.007854
C	-3.266021	-2.882338	-1.553709
C	3.258382	0.047717	-0.638631
C	3.426730	-0.490386	0.570490
C	4.026870	-0.318888	-1.852377
C	4.435480	-1.522522	0.911293
C	4.797489	-1.615045	-1.595216
C	5.461526	-1.621091	-0.219042
C	2.181564	1.061557	-0.555693
C	2.451949	0.127229	1.501495
H	-1.849342	-0.749121	-0.180475
H	-3.767856	1.268354	1.176344
H	-2.286433	0.881811	-2.856233
H	-2.066361	2.406256	-2.006304
H	-1.056188	1.013198	-1.615190
H	-4.735664	0.575062	-2.255452
H	-5.265955	0.885523	-0.604692
H	-4.648775	2.205973	-1.594619
H	-4.565932	-1.072669	1.106208
H	0.733343	1.944839	2.327822
H	0.671432	2.837490	0.795142
H	-4.772488	-4.394905	0.247290
H	-5.747792	-3.062150	0.872623
H	-5.885654	-3.562982	-0.816059
H	-2.554482	-2.124344	-1.877334
H	-2.705939	-3.791996	-1.321058
H	-3.903114	-3.125331	-2.407594
H	3.356479	-0.425260	-2.708145
H	4.711636	0.496742	-2.104807
H	4.920867	-1.279664	1.859224
H	3.934091	-2.483058	1.065985
H	4.110653	-2.462645	-1.668755
H	5.548562	-1.751822	-2.373855
H	6.154563	-0.778101	-0.149395
H	6.055886	-2.526704	-0.093595

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	C12	1.329481
O1	C14	1.429069
O2	C12	1.212285
O3	C23	1.205817
O4	C24	1.205035
N5	C24	1.391799
N5	C14	1.419716
N5	C23	1.390381
C6	C7	1.500208
C6	C10	1.508143
C6	C8	1.523188
C6	C9	1.508486
C7	C8	1.506922
C7	H25	1.085578
C7	C11	1.485173
C8	C12	1.473826
C8	H26	1.085103
C9	H27	1.091721
C9	H28	1.091843
C9	H29	1.087645
C10	H31	1.089485
C10	H32	1.091508
C10	H30	1.092205
C11	H33	1.086203
C11	C13	1.335836
C13	C16	1.498163
C13	C15	1.498010
C14	H35	1.089529
C14	H34	1.089091
C15	H36	1.093033
C15	H37	1.089742
C15	H38	1.092940
C16	H39	1.088841
C16	H40	1.093296
C16	H41	1.092727
C17	C23	1.481313
C17	C19	1.482617
C17	C18	1.334117
C18	C20	1.482912
C18	C24	1.482706
C19	C21	1.529709
C19	H42	1.092281
C19	H43	1.094476
C20	H44	1.092316
C20	H45	1.094509
C20	C22	1.529753
C21	C22	1.528017
C21	H47	1.090457
C21	H46	1.093425
C22	H48	1.093519
C22	H49	1.090475

Solvation input


CPCM Dielectric	-0.03790936Eh
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	-1094.86821380	Eh
Nuclear Repulsion	2094.14909859	Eh
Electronic Energy	-3189.01731239	Eh
One Electron Energy	-5649.94726243	Eh
Two Electron Energy	2460.92995004	Eh
Potential Energy	-2184.90728075	Eh
Kinetic Energy	1090.03906695	Eh
Virial Ratio	2.00443025
Dispersion correction	-0.023632257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.75513	16.12789	1.37276
y	-18.03948	15.99150	-2.04798
z	-16.02759	14.35214	-1.67546
μ [Debye]			7.57690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8682138	Eh
Final Single Point Energy	-1094.89184606
CPCM Dielectric	-0.03790936	Eh
Nuclear Repulsion	2094.14909859	Eh
Dispersion correction	-0.023632257	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License