Tetramethrin_RR_CONF93_water

Title:	Tetramethrin_RR_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407970
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_CONF93_water
O	-0.561474	1.753733	1.406367
O	-0.516068	1.748357	-0.828524
O	2.501204	2.408833	-0.904217
O	1.370158	-0.376549	2.507250
N	1.723441	1.305086	0.972620
C	-3.566208	1.173792	-0.672390
C	-2.895578	-0.159945	-0.591853
C	-2.459606	0.970281	0.343224
C	-3.353388	2.008708	-1.911827
C	-4.947149	1.358837	-0.087753
C	-3.541843	-1.352778	-0.016869
C	-1.108149	1.526495	0.201556
C	-3.312400	-2.625653	-0.358649
C	0.768749	2.247833	1.466340
C	-4.072579	-3.739903	0.295501
C	-2.329656	-3.072296	-1.398087
C	3.145952	0.132736	-0.409173
C	2.811603	-0.689500	0.586090
C	4.077198	-0.199177	-1.513952
C	3.286875	-2.085836	0.736829
C	4.847172	-1.473141	-1.162638
C	3.933059	-2.545607	-0.571220
C	2.446548	1.425198	-0.210336
C	1.891779	0.030279	1.498538
H	-2.194188	-0.345339	-1.398193
H	-2.795595	0.873867	1.369192
H	-4.181310	1.836029	-2.601993
H	-3.343993	3.073851	-1.673816
H	-2.435332	1.771082	-2.442719
H	-5.080386	0.856229	0.868977
H	-5.145511	2.419949	0.072873
H	-5.707061	0.980910	-0.774267
H	-4.277717	-1.169098	0.760055
H	0.943228	2.445503	2.520695
H	0.878139	3.180421	0.914074
H	-4.806722	-3.373684	1.012871
H	-4.599991	-4.342904	-0.448192
H	-3.396958	-4.420866	0.819407
H	-2.848438	-3.446929	-2.283687
H	-1.644807	-2.291933	-1.721865
H	-1.729405	-3.902273	-1.020676
H	3.507301	-0.332670	-2.438780
H	4.760471	0.632970	-1.697968
H	4.003273	-2.136854	1.562695
H	2.457856	-2.740466	1.015269
H	5.346144	-1.855437	-2.053672
H	5.633023	-1.230368	-0.442112
H	4.496043	-3.462951	-0.396368
H	3.149233	-2.790668	-1.293123

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	1.342408
O1	C14	1.420290
O2	C12	1.208655
O3	C23	1.204988
O4	C24	1.206274
N5	C24	1.389266
N5	C14	1.429674
N5	C23	1.391652
C6	C7	1.495020
C6	C10	1.510973
C6	C8	1.515736
C6	C9	1.509497
C7	C8	1.530311
C7	H25	1.084667
C7	C11	1.473471
C8	C12	1.468291
C8	H26	1.083879
C9	H28	1.091452
C9	H29	1.086802
C9	H27	1.091605
C10	H31	1.091378
C10	H30	1.088898
C10	H32	1.091603
C11	C13	1.337785
C11	H33	1.085753
C13	C15	1.499112
C13	C16	1.498568
C14	H35	1.089350
C14	H34	1.086821
C15	H38	1.093001
C15	H36	1.089817
C15	H37	1.093093
C16	H39	1.092599
C16	H40	1.087574
C16	H41	1.091605
C17	C19	1.482539
C17	C23	1.482957
C17	C18	1.333570
C18	C20	1.482687
C18	C24	1.482133
C19	H43	1.092334
C19	C21	1.529466
C19	H42	1.094491
C20	H44	1.094479
C20	H45	1.092402
C20	C22	1.529685
C21	H47	1.093462
C21	H46	1.090443
C21	C22	1.528254
C22	H48	1.090433
C22	H49	1.093427

Solvation input


CPCM Dielectric	-0.04064327Eh
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	-1094.86884831	Eh
Nuclear Repulsion	2129.26508214	Eh
Electronic Energy	-3224.13393046	Eh
One Electron Energy	-5721.27270994	Eh
Two Electron Energy	2497.13877948	Eh
Potential Energy	-2184.91921254	Eh
Kinetic Energy	1090.05036423	Eh
Virial Ratio	2.00442042
Dispersion correction	-0.022988028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.58025	17.78722	0.20698
y	-18.60083	17.07184	-1.52899
z	-10.38773	10.38689	-0.00083
μ [Debye]			3.92183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86884831	Eh
Final Single Point Energy	-1094.89183634
CPCM Dielectric	-0.04064327	Eh
Nuclear Repulsion	2129.26508214	Eh
Dispersion correction	-0.022988028	Eh

Report data

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