Tetramethrin_RR_CONF96_water

Title:	Tetramethrin_RR_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464395
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_CONF96_water
O	-0.485915	1.864501	1.021907
O	-0.686762	1.394233	-1.155478
O	1.773098	0.311891	2.513725
O	2.288859	1.980743	-1.684945
N	1.785475	1.443046	0.507369
C	-3.716890	1.044943	-0.423647
C	-3.068112	-0.302278	-0.458669
C	-2.441329	0.811417	0.368782
C	-3.704404	1.878520	-1.681532
C	-4.962629	1.258807	0.401985
C	-3.615432	-1.480489	0.239002
C	-1.144231	1.369000	-0.037143
C	-3.646763	-2.735530	-0.221791
C	0.800338	2.430920	0.816964
C	-4.229895	-3.839242	0.609051
C	-3.129334	-3.175638	-1.556871
C	3.106603	-0.441690	0.635591
C	3.247423	0.047628	-0.597034
C	3.798990	-1.644257	1.159768
C	4.108130	-0.534153	-1.654990
C	4.944269	-2.019631	0.217670
C	4.525364	-1.948657	-1.250014
C	2.161901	0.427378	1.377735
C	2.406896	1.263000	-0.724279
H	-2.539208	-0.506065	-1.383394
H	-2.582728	0.742292	1.441380
H	-2.883384	1.637168	-2.352040
H	-4.631868	1.710756	-2.232165
H	-3.651089	2.943311	-1.446776
H	-5.094355	2.320683	0.616831
H	-5.844709	0.920711	-0.145191
H	-4.939864	0.733584	1.355582
H	-4.025138	-1.299112	1.228395
H	1.042215	2.919874	1.757129
H	0.791986	3.180236	0.026441
H	-3.486833	-4.618077	0.799102
H	-4.597490	-3.482465	1.570834
H	-5.058852	-4.326072	0.088977
H	-3.927571	-3.644014	-2.137914
H	-2.713812	-2.371119	-2.159843
H	-2.353005	-3.935369	-1.435653
H	4.167344	-1.461974	2.171695
H	3.080904	-2.466246	1.242023
H	3.583195	-0.540124	-2.612773
H	4.986434	0.103740	-1.795901
H	5.784332	-1.340352	0.386381
H	5.299096	-3.022544	0.457163
H	3.688753	-2.631731	-1.420211
H	5.341161	-2.285528	-1.890509

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	1.341823
O1	C14	1.420309
O2	C12	1.208548
O3	C23	1.206225
O4	C24	1.204976
N5	C23	1.389538
N5	C14	1.429069
N5	C24	1.391236
C6	C7	1.495708
C6	C9	1.509066
C6	C8	1.519715
C6	C10	1.509726
C7	C8	1.522448
C7	H25	1.084613
C7	C11	1.474614
C8	C12	1.469060
C8	H26	1.084084
C9	H29	1.091665
C9	H27	1.087155
C9	H28	1.091573
C10	H31	1.091685
C10	H32	1.088910
C10	H30	1.091371
C11	H33	1.086119
C11	C13	1.337326
C13	C16	1.497954
C13	C15	1.499507
C14	H34	1.086964
C14	H35	1.089252
C15	H38	1.093001
C15	H37	1.089698
C15	H36	1.093089
C16	H40	1.087881
C16	H39	1.092781
C16	H41	1.092965
C17	C18	1.333652
C17	C19	1.483350
C17	C23	1.482740
C18	C24	1.483174
C18	C20	1.482753
C19	H42	1.092203
C19	H43	1.094568
C19	C21	1.529745
C20	C22	1.529350
C20	H44	1.092218
C20	H45	1.094615
C21	H46	1.093430
C21	C22	1.527945
C21	H47	1.090456
C22	H49	1.090523
C22	H48	1.093378

Solvation input


CPCM Dielectric	-0.04106195Eh
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	-1094.87026375	Eh
Nuclear Repulsion	2103.41907014	Eh
Electronic Energy	-3198.28933389	Eh
One Electron Energy	-5669.60318363	Eh
Two Electron Energy	2471.31384974	Eh
Potential Energy	-2184.91414176	Eh
Kinetic Energy	1090.04387801	Eh
Virial Ratio	2.00442770
Dispersion correction	-0.022543294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93869	19.29073	0.35205
y	-19.13333	17.81029	-1.32304
z	-5.73234	6.10822	0.37589
μ [Debye]			3.60870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87026375	Eh
Final Single Point Energy	-1094.89280704
CPCM Dielectric	-0.04106195	Eh
Nuclear Repulsion	2103.41907014	Eh
Dispersion correction	-0.022543294	Eh

Report data

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