Tetramethrin_RR_CONF115_water

Title:	Tetramethrin_RR_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444022
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_CONF115_water
O	-0.311859	-1.263881	-0.004562
O	-1.376991	-0.942990	-1.956740
O	1.471474	0.691367	-1.827154
O	2.940158	-2.197958	1.354483
N	1.969015	-1.040181	-0.391391
C	-2.702444	1.382851	-0.301389
C	-3.663459	0.256775	-0.455864
C	-2.267658	-0.032393	0.066779
C	-2.155574	2.058860	-1.534747
C	-2.843774	2.322578	0.870720
C	-4.839085	0.080485	0.434068
C	-1.310367	-0.774934	-0.762148
C	-5.467811	-1.079051	0.643453
C	0.819365	-1.852801	-0.629857
C	-6.671914	-1.166783	1.529608
C	-5.032093	-2.373203	0.030150
C	3.359516	0.795988	-0.312308
C	3.799041	-0.062265	0.609356
C	3.968517	2.114538	-0.609931
C	4.991541	0.141343	1.466004
C	4.949337	2.484686	0.503746
C	5.822592	1.300221	0.912823
C	2.166664	0.208432	-0.967149
C	2.898043	-1.239622	0.624574
H	-3.810847	-0.066752	-1.483284
H	-2.178431	-0.212070	1.131807
H	-1.133035	2.406105	-1.374621
H	-2.163627	1.420521	-2.415223
H	-2.765325	2.934361	-1.765586
H	-1.887542	2.800856	1.089018
H	-3.563315	3.112328	0.645848
H	-3.173699	1.817769	1.778263
H	-5.220271	0.969703	0.927865
H	0.668481	-1.981470	-1.698939
H	0.982928	-2.828585	-0.179088
H	-6.513657	-1.887307	2.335855
H	-6.922662	-0.206097	1.978723
H	-7.543691	-1.516809	0.970944
H	-4.772643	-3.095988	0.807876
H	-5.845608	-2.821827	-0.545008
H	-4.171614	-2.271093	-0.629032
H	4.478340	2.067535	-1.577173
H	3.191339	2.874828	-0.714686
H	4.669204	0.348922	2.491102
H	5.583655	-0.775142	1.515955
H	5.575173	3.315597	0.176725
H	4.388380	2.837188	1.373550
H	6.552290	1.613191	1.660181
H	6.390501	0.952319	0.045713

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	1.345371
O1	C14	1.420383
O2	C12	1.208194
O3	C23	1.206700
O4	C24	1.205383
N5	C23	1.389099
N5	C14	1.427905
N5	C24	1.391062
C6	C8	1.525615
C6	C9	1.509048
C6	C7	1.488442
C6	C10	1.508940
C7	C8	1.518234
C7	C11	1.484976
C7	H25	1.087191
C8	C12	1.467955
C8	H26	1.083757
C9	H28	1.087557
C9	H29	1.091597
C9	H27	1.091698
C10	H32	1.089641
C10	H30	1.091230
C10	H31	1.091793
C11	H33	1.086208
C11	C13	1.335538
C13	C16	1.496937
C13	C15	1.497609
C14	H35	1.087244
C14	H34	1.087317
C15	H36	1.092810
C15	H37	1.089723
C15	H38	1.092986
C16	H39	1.092973
C16	H41	1.088748
C16	H40	1.092647
C17	C19	1.482577
C17	C18	1.333883
C17	C23	1.482206
C18	C24	1.482632
C18	C20	1.482349
C19	H42	1.094388
C19	H43	1.092255
C19	C21	1.529475
C20	H44	1.094448
C20	H45	1.092263
C20	C22	1.529592
C21	H46	1.090425
C21	H47	1.093384
C21	C22	1.527375
C22	H49	1.093360
C22	H48	1.090391

Solvation input


CPCM Dielectric	-0.03823206Eh
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	-1094.86838646	Eh
Nuclear Repulsion	2088.60615039	Eh
Electronic Energy	-3183.47453685	Eh
One Electron Energy	-5639.70991679	Eh
Two Electron Energy	2456.23537994	Eh
Potential Energy	-2184.91717981	Eh
Kinetic Energy	1090.04879335	Eh
Virial Ratio	2.00442145
Dispersion correction	-0.023315122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.06211	19.16210	1.09998
y	11.53123	-10.39995	1.13128
z	6.98289	-5.63150	1.35140
μ [Debye]			5.28059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86838646	Eh
Final Single Point Energy	-1094.89170158
CPCM Dielectric	-0.03823206	Eh
Nuclear Repulsion	2088.60615039	Eh
Dispersion correction	-0.023315122	Eh

Report data

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