Tetramethrin_RR_CONF69_water

Title:	Tetramethrin_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464378
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_CONF69_water
O	-0.249145	0.293470	1.562931
O	-1.215677	-1.733174	1.512423
O	1.685377	-1.736988	-0.102150
O	2.862683	1.976488	2.230939
N	2.049851	-0.006348	1.374514
C	-2.476475	-0.382796	-1.066556
C	-3.508662	-0.578339	0.004636
C	-2.212346	0.106405	0.352498
C	-1.756588	-1.591775	-1.609372
C	-2.692874	0.695185	-2.098930
C	-4.769151	0.202525	0.029458
C	-1.209835	-0.569154	1.191707
C	-5.972747	-0.268477	-0.308965
C	0.914779	-0.192547	2.218924
C	-7.191837	0.600008	-0.244569
C	-6.220700	-1.667483	-0.782678
C	3.451943	-0.114401	-0.452693
C	3.802539	0.969574	0.241545
C	4.104479	-0.574532	-1.702343
C	4.924433	1.876652	-0.099704
C	5.008459	0.534379	-2.245337
C	5.822248	1.202078	-1.138007
C	2.305002	-0.757838	0.233346
C	2.891473	1.100762	1.403153
H	-3.586058	-1.601665	0.359720
H	-2.245108	1.184467	0.469125
H	-1.696520	-2.412319	-0.897506
H	-2.288148	-1.963970	-2.487201
H	-0.742231	-1.339550	-1.924900
H	-1.744983	0.985233	-2.555557
H	-3.345583	0.331712	-2.895315
H	-3.148403	1.591995	-1.680565
H	-4.693159	1.240813	0.339699
H	0.819057	-1.241698	2.486541
H	1.054909	0.389490	3.126246
H	-7.668197	0.678293	-1.225184
H	-7.940959	0.174936	0.428397
H	-6.961891	1.607739	0.100736
H	-5.321812	-2.279785	-0.823929
H	-6.943563	-2.173366	-0.137702
H	-6.658902	-1.656486	-1.783898
H	4.682874	-1.480422	-1.495697
H	3.351173	-0.860127	-2.440056
H	4.523396	2.819035	-0.485922
H	5.490085	2.134951	0.798323
H	5.674493	0.121882	-3.003815
H	4.392499	1.287761	-2.744039
H	6.502615	1.939123	-1.565769
H	6.443306	0.451308	-0.641549

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	1.343448
O1	C14	1.421710
O2	C12	1.207409
O3	C23	1.206328
O4	C24	1.205386
N5	C14	1.426915
N5	C23	1.390001
N5	C24	1.390985
C6	C8	1.524072
C6	C9	1.508150
C6	C7	1.500366
C6	C10	1.508200
C7	C8	1.506757
C7	H25	1.085942
C7	C11	1.482969
C8	C12	1.471625
C8	H26	1.084847
C9	H28	1.091636
C9	H27	1.087959
C9	H29	1.091831
C10	H32	1.089405
C10	H30	1.091391
C10	H31	1.091957
C11	H33	1.086309
C11	C13	1.336045
C13	C16	1.497699
C13	C15	1.498197
C14	H35	1.087031
C14	H34	1.086968
C15	H38	1.089786
C15	H37	1.093048
C15	H36	1.093002
C16	H40	1.092906
C16	H41	1.092970
C16	H39	1.088400
C17	C19	1.482953
C17	C23	1.483285
C17	C18	1.334124
C18	C20	1.482527
C18	C24	1.482088
C19	H42	1.094477
C19	H43	1.092362
C19	C21	1.530263
C20	H44	1.094569
C20	H45	1.092306
C20	C22	1.529443
C21	C22	1.527827
C21	H47	1.093478
C21	H46	1.090433
C22	H48	1.090465
C22	H49	1.093544

Solvation input


CPCM Dielectric	-0.03917723Eh
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	-1094.86931506	Eh
Nuclear Repulsion	2078.27758875	Eh
Electronic Energy	-3173.14690381	Eh
One Electron Energy	-5618.96834206	Eh
Two Electron Energy	2445.82143825	Eh
Potential Energy	-2184.91057425	Eh
Kinetic Energy	1090.04125919	Eh
Virial Ratio	2.00442924
Dispersion correction	-0.023317288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.51247	21.54004	1.02757
y	0.78690	0.28484	1.07173
z	-19.93527	18.25500	-1.68026
μ [Debye]			5.69941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86931506	Eh
Final Single Point Energy	-1094.89263235
CPCM Dielectric	-0.03917723	Eh
Nuclear Repulsion	2078.27758875	Eh
Dispersion correction	-0.023317288	Eh

Report data

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