Tetramethrin_RR_CONF73_water

Title:	Tetramethrin_RR_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464382
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_CONF73_water
O	-0.438830	1.744399	1.036743
O	-0.670152	1.222922	-1.125973
O	1.951027	0.327714	2.498814
O	2.258845	1.943072	-1.740906
N	1.840117	1.415765	0.471707
C	-3.691387	0.962530	-0.299638
C	-3.087055	-0.404584	-0.388704
C	-2.395780	0.661055	0.438431
C	-3.692445	1.829837	-1.533620
C	-4.901265	1.183482	0.574543
C	-3.669193	-1.573457	0.304666
C	-1.107774	1.217443	0.000195
C	-4.076774	-2.709926	-0.269335
C	0.817418	2.360440	0.793114
C	-4.654648	-3.821173	0.554470
C	-4.022572	-2.988391	-1.740195
C	3.280938	-0.379292	0.600252
C	3.364768	0.097414	-0.642333
C	4.058846	-1.526696	1.127666
C	4.240006	-0.445007	-1.708885
C	5.204452	-1.849181	0.166323
C	4.750920	-1.825063	-1.292352
C	2.301779	0.443564	1.350623
C	2.445310	1.253789	-0.770403
H	-2.605266	-0.610532	-1.339118
H	-2.501860	0.570932	1.513831
H	-2.891532	1.591173	-2.229206
H	-4.635173	1.693754	-2.066770
H	-3.613959	2.886941	-1.272182
H	-4.981585	2.235520	0.853812
H	-5.812083	0.914292	0.036165
H	-4.873837	0.599946	1.493906
H	-3.775130	-1.484598	1.382129
H	1.060024	2.872007	1.720993
H	0.756304	3.098793	-0.005474
H	-4.663827	-3.584371	1.618144
H	-5.680596	-4.041745	0.248436
H	-4.087639	-4.745581	0.418203
H	-3.448957	-3.896730	-1.939906
H	-5.027840	-3.169855	-2.128906
H	-3.585356	-2.181928	-2.325591
H	4.439133	-1.303276	2.126912
H	3.394742	-2.389027	1.242538
H	3.699606	-0.496508	-2.656620
H	5.074718	0.243665	-1.873184
H	6.006957	-1.119812	0.307119
H	5.622235	-2.825883	0.412305
H	3.954854	-2.560747	-1.435906
H	5.573077	-2.121400	-1.944601

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	1.341492
O1	C14	1.420219
O2	C12	1.208221
O3	C23	1.206147
O4	C24	1.204889
N5	C23	1.389532
N5	C14	1.428855
N5	C24	1.391162
C6	C7	1.497381
C6	C9	1.508288
C6	C8	1.521260
C6	C10	1.508913
C7	C8	1.515784
C7	H25	1.085275
C7	C11	1.478483
C8	C12	1.469890
C8	H26	1.084371
C9	H28	1.091560
C9	H29	1.091778
C9	H27	1.087319
C10	H31	1.091743
C10	H32	1.089263
C10	H30	1.091433
C11	H33	1.086299
C11	C13	1.336847
C13	C16	1.497969
C13	C15	1.499154
C14	H34	1.086976
C14	H35	1.089331
C15	H37	1.093105
C15	H38	1.092977
C15	H36	1.089753
C16	H41	1.088223
C16	H40	1.092973
C16	H39	1.092702
C17	C18	1.333527
C17	C19	1.483187
C17	C23	1.482869
C18	C24	1.482905
C18	C20	1.482496
C19	H42	1.092258
C19	H43	1.094461
C19	C21	1.529899
C20	C22	1.529408
C20	H44	1.092193
C20	H45	1.094535
C21	H46	1.093534
C21	C22	1.527745
C21	H47	1.090411
C22	H49	1.090498
C22	H48	1.093417

Solvation input


CPCM Dielectric	-0.04096192Eh
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	-1094.87008374	Eh
Nuclear Repulsion	2089.96957579	Eh
Electronic Energy	-3184.83965954	Eh
One Electron Energy	-5642.73531955	Eh
Two Electron Energy	2457.89566002	Eh
Potential Energy	-2184.91520324	Eh
Kinetic Energy	1090.04511950	Eh
Virial Ratio	2.00442639
Dispersion correction	-0.022577095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.76178	21.09104	0.32926
y	-18.04641	16.88779	-1.15861
z	-5.68126	6.03585	0.35459
μ [Debye]			3.19148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87008374	Eh
Final Single Point Energy	-1094.89266084
CPCM Dielectric	-0.04096192	Eh
Nuclear Repulsion	2089.96957579	Eh
Dispersion correction	-0.022577095	Eh

Report data

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