Tetramethrin_RR_CONF88_water

Title:	Tetramethrin_RR_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406724
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_RR_CONF88_water
O	-0.503774	1.854559	1.135935
O	-0.632784	1.522569	-1.073572
O	1.668375	0.101952	2.513253
O	2.357806	2.191186	-1.466416
N	1.776205	1.441529	0.642154
C	-3.671807	1.029654	-0.530683
C	-2.991440	-0.299221	-0.444216
C	-2.448216	0.879258	0.355567
C	-3.603430	1.785059	-1.835583
C	-4.974919	1.250676	0.200158
C	-3.554432	-1.442532	0.299098
C	-1.131332	1.438125	0.024230
C	-3.597335	-2.715839	-0.106753
C	0.797059	2.413005	1.016428
C	-4.185938	-3.777763	0.773081
C	-3.084556	-3.213849	-1.423087
C	3.025285	-0.494952	0.596794
C	3.225804	0.122537	-0.568133
C	3.631289	-1.789402	0.991218
C	4.113150	-0.363891	-1.651997
C	4.220182	-2.469943	-0.245735
C	5.001724	-1.489380	-1.118375
C	2.093324	0.326088	1.406613
C	2.425230	1.370779	-0.586414
H	-2.398494	-0.547083	-1.318229
H	-2.663883	0.851984	1.417656
H	-4.495350	1.561126	-2.424008
H	-3.585896	2.863507	-1.667431
H	-2.741259	1.523080	-2.443729
H	-4.995782	0.787495	1.185521
H	-5.154992	2.318500	0.335819
H	-5.807933	0.845868	-0.378248
H	-3.963649	-1.214042	1.279006
H	1.019962	2.809930	2.003189
H	0.821309	3.231214	0.297684
H	-4.526411	-3.379433	1.729069
H	-5.035664	-4.264737	0.287354
H	-3.455036	-4.565082	0.976489
H	-2.276621	-3.935105	-1.272500
H	-3.873242	-3.745205	-1.961776
H	-2.711634	-2.428942	-2.078109
H	4.406665	-1.613038	1.743201
H	2.884945	-2.427345	1.470004
H	3.500505	-0.715503	-2.488133
H	4.716309	0.457200	-2.046192
H	4.865224	-3.293106	0.063301
H	3.408819	-2.909058	-0.833038
H	5.462116	-2.016897	-1.954477
H	5.817485	-1.056987	-0.532506

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	1.342808
O1	C14	1.420672
O2	C12	1.208656
O3	C23	1.206429
O4	C24	1.204997
N5	C23	1.388946
N5	C14	1.429186
N5	C24	1.391265
C6	C7	1.495421
C6	C9	1.509330
C6	C10	1.510325
C6	C8	1.518299
C7	C8	1.524322
C7	H25	1.084859
C7	C11	1.475343
C8	C12	1.468435
C8	H26	1.084108
C9	H28	1.091619
C9	H29	1.087112
C9	H27	1.091747
C10	H32	1.091941
C10	H31	1.091365
C10	H30	1.088996
C11	H33	1.086226
C11	C13	1.337111
C13	C16	1.497896
C13	C15	1.499415
C14	H35	1.089333
C14	H34	1.086707
C15	H37	1.093210
C15	H36	1.090184
C15	H38	1.093373
C16	H41	1.088211
C16	H40	1.092955
C16	H39	1.093456
C17	C19	1.482704
C17	C23	1.482722
C17	C18	1.333625
C18	C24	1.483024
C18	C20	1.482820
C19	C21	1.529701
C19	H42	1.094436
C19	H43	1.092354
C20	C22	1.530046
C20	H44	1.094572
C20	H45	1.092420
C21	H46	1.090495
C21	C22	1.527682
C21	H47	1.093644
C22	H49	1.093468
C22	H48	1.090551

Solvation input


CPCM Dielectric	-0.04085877Eh
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	-1094.86964974	Eh
Nuclear Repulsion	2109.14961391	Eh
Electronic Energy	-3204.01926365	Eh
One Electron Energy	-5681.06196279	Eh
Two Electron Energy	2477.04269914	Eh
Potential Energy	-2184.90740536	Eh
Kinetic Energy	1090.03775563	Eh
Virial Ratio	2.00443278
Dispersion correction	-0.022645545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.98993	19.27371	0.28378
y	-19.51564	18.09944	-1.41621
z	-6.91223	7.16556	0.25333
μ [Debye]			3.72731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86964974	Eh
Final Single Point Energy	-1094.89229528
CPCM Dielectric	-0.04085877	Eh
Nuclear Repulsion	2109.14961391	Eh
Dispersion correction	-0.022645545	Eh

Report data

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