Tetramethrin_RS_CONF21_water

Title:	Tetramethrin_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414615
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_RS_CONF21_water
O	1.181359	-1.203620	-0.338229
O	2.624259	-2.437840	-1.500301
O	-0.971016	-1.660159	2.069183
O	-1.609048	-0.656551	-2.309241
N	-1.078679	-1.501700	-0.228435
C	3.759223	0.050678	0.842436
C	3.093295	1.011021	-0.081253
C	3.385928	-0.408279	-0.561590
C	5.241375	0.217299	1.078671
C	3.033664	-0.487014	2.051208
C	1.734634	1.555943	0.170995
C	2.381775	-1.444321	-0.846726
C	0.932526	2.073954	-0.761990
C	0.142000	-2.153856	-0.552350
C	-0.391894	2.679562	-0.408596
C	1.267563	2.079626	-2.220880
C	-2.641972	-0.299262	0.964973
C	-2.831944	-0.008908	-0.323251
C	-3.449251	0.234711	2.087916
C	-3.869802	0.910850	-0.846178
C	-4.717068	0.890238	1.538201
C	-4.428662	1.746387	0.306348
C	-1.487620	-1.221497	1.072139
C	-1.806534	-0.720387	-1.121577
H	3.768582	1.720428	-0.553296
H	4.229908	-0.498776	-1.235749
H	5.751002	0.606974	0.197014
H	5.420906	0.911964	1.901470
H	5.706878	-0.734557	1.340915
H	3.410087	-1.478245	2.309556
H	3.220720	0.164731	2.906812
H	1.955416	-0.562371	1.935117
H	1.396535	1.566986	1.203351
H	0.282242	-3.021266	0.091126
H	0.106190	-2.482577	-1.589483
H	-0.399501	3.751459	-0.624400
H	-1.195405	2.244847	-1.008055
H	-0.638596	2.547036	0.644828
H	0.547895	1.469320	-2.773979
H	1.198661	3.088255	-2.636032
H	2.263180	1.695540	-2.436176
H	-3.694533	-0.561968	2.793764
H	-2.848740	0.959683	2.646524
H	-3.452772	1.549628	-1.628048
H	-4.663171	0.326326	-1.322491
H	-5.438404	0.112046	1.274470
H	-5.180543	1.496372	2.317039
H	-3.705940	2.525526	0.566306
H	-5.336980	2.254981	-0.017965

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	C14	1.424452
O1	C12	1.325709
O2	C12	1.213688
O3	C23	1.205571
O4	C24	1.205662
N5	C14	1.421368
N5	C24	1.392094
N5	C23	1.391847
C6	C9	1.510081
C6	C10	1.508867
C6	C8	1.523575
C6	C7	1.489604
C7	H25	1.087242
C7	C11	1.485439
C7	C8	1.526686
C8	H26	1.083966
C8	C12	1.470717
C9	H28	1.091691
C9	H27	1.090360
C9	H29	1.091556
C10	H31	1.091705
C10	H32	1.087095
C10	H30	1.091319
C11	H33	1.086366
C11	C13	1.334981
C13	C16	1.496877
C13	C15	1.498578
C14	H34	1.089096
C14	H35	1.088570
C15	H37	1.092684
C15	H36	1.093431
C15	H38	1.090012
C16	H40	1.092900
C16	H41	1.088636
C16	H39	1.093761
C17	C19	1.482507
C17	C23	1.481395
C17	C18	1.334135
C18	C24	1.481551
C18	C20	1.482078
C19	C21	1.529465
C19	H42	1.092283
C19	H43	1.094642
C20	H44	1.092370
C20	C22	1.529301
C20	H45	1.094521
C21	C22	1.527623
C21	H47	1.090319
C21	H46	1.093372
C22	H49	1.090362
C22	H48	1.094058

Solvation input


CPCM Dielectric	-0.03817990Eh
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	-1094.86481477	Eh
Nuclear Repulsion	2226.72452629	Eh
Electronic Energy	-3321.58934106	Eh
One Electron Energy	-5915.24683827	Eh
Two Electron Energy	2593.65749721	Eh
Potential Energy	-2184.92236257	Eh
Kinetic Energy	1090.05754780	Eh
Virial Ratio	2.00441010
Dispersion correction	-0.028858255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59241	-4.29545	-1.70304
y	19.47607	-17.46333	2.01273
z	5.98130	-4.88252	1.09878
μ [Debye]			7.26027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86481477	Eh
Final Single Point Energy	-1094.89367302
CPCM Dielectric	-0.0381799	Eh
Nuclear Repulsion	2226.72452629	Eh
Dispersion correction	-0.028858255	Eh

Report data

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