Tetramethrin_1R_CONF87_water

Title:	Tetramethrin_1R_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406960
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_1R_CONF87_water
O	0.485126	1.668799	-1.312601
O	0.570059	1.468209	0.913245
O	-2.394929	2.222729	1.237346
O	-1.729093	-0.130962	-2.597026
N	-1.808625	1.322673	-0.811975
C	3.635569	1.097201	0.424965
C	3.013680	-0.258950	0.533711
C	2.423876	0.758472	-0.429739
C	3.519955	2.036427	1.600009
C	4.935975	1.259572	-0.325060
C	3.658214	-1.469560	-0.012971
C	1.092616	1.323406	-0.166788
C	3.875834	-2.615507	0.641037
C	-0.810706	2.249312	-1.245097
C	4.562617	-3.764248	-0.034392
C	3.489730	-2.874913	2.064839
C	-3.320459	0.133266	0.454687
C	-3.131238	-0.559269	-0.669019
C	-4.221190	-0.266923	1.561847
C	-3.797263	-1.839878	-1.006085
C	-4.602724	-1.738658	1.396199
C	-4.967411	-2.074572	-0.048584
C	-2.478789	1.353262	0.407226
C	-2.157112	0.175012	-1.511510
H	2.426588	-0.400633	1.434840
H	2.643188	0.595530	-1.478843
H	4.413429	1.943857	2.220562
H	2.663471	1.828537	2.236396
H	3.456645	3.075505	1.271175
H	4.987245	0.651806	-1.227339
H	5.777644	0.981670	0.312234
H	5.075551	2.300541	-0.621490
H	3.994585	-1.405110	-1.043857
H	-1.019663	2.578415	-2.259895
H	-0.828690	3.117546	-0.587160
H	5.476669	-4.040589	0.497734
H	4.829230	-3.537662	-1.066694
H	3.927603	-4.654064	-0.036529
H	2.962923	-2.048930	2.538268
H	4.377419	-3.087643	2.666301
H	2.853346	-3.760677	2.135136
H	-3.739996	-0.093822	2.526998
H	-5.112054	0.368856	1.549309
H	-4.138337	-1.830785	-2.043845
H	-3.067355	-2.652817	-0.935787
H	-3.763349	-2.364154	1.713269
H	-5.436941	-1.975476	2.057536
H	-5.814837	-1.457303	-0.360308
H	-5.293529	-3.112838	-0.120362

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	1.342098
O1	C14	1.421525
O2	C12	1.208514
O3	C23	1.205033
O4	C24	1.206302
N5	C24	1.388495
N5	C14	1.429020
N5	C23	1.391584
C6	C7	1.495900
C6	C9	1.508721
C6	C10	1.509953
C6	C8	1.521005
C7	C8	1.520280
C7	C11	1.476436
C7	H25	1.084797
C8	C12	1.469880
C8	H26	1.084097
C9	H27	1.091765
C9	H29	1.091706
C9	H28	1.087093
C10	H31	1.091687
C10	H32	1.091315
C10	H30	1.089089
C11	C13	1.337266
C11	H33	1.086290
C13	C16	1.497858
C13	C15	1.499160
C14	H35	1.089511
C14	H34	1.087100
C15	H37	1.089987
C15	H36	1.093167
C15	H38	1.093170
C16	H39	1.088076
C16	H40	1.093162
C16	H41	1.092934
C17	C23	1.482920
C17	C19	1.482319
C17	C18	1.333463
C18	C20	1.482283
C18	C24	1.482525
C19	H42	1.092258
C19	C21	1.529383
C19	H43	1.094537
C20	H44	1.092410
C20	H45	1.094796
C20	C22	1.530077
C21	H46	1.093768
C21	H47	1.090581
C21	C22	1.527492
C22	H49	1.090643
C22	H48	1.093766

Solvation input


CPCM Dielectric	-0.04069944Eh
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	-1094.86985492	Eh
Nuclear Repulsion	2099.56269069	Eh
Electronic Energy	-3194.43254561	Eh
One Electron Energy	-5661.93276574	Eh
Two Electron Energy	2467.50022013	Eh
Potential Energy	-2184.90989984	Eh
Kinetic Energy	1090.04004492	Eh
Virial Ratio	2.00443086
Dispersion correction	-0.022601136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96607	-20.22119	-0.25512
y	-17.58405	16.28892	-1.29513
z	9.53556	-9.66895	-0.13340
μ [Debye]			3.37230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86985492	Eh
Final Single Point Energy	-1094.89245606
CPCM Dielectric	-0.04069944	Eh
Nuclear Repulsion	2099.56269069	Eh
Dispersion correction	-0.022601136	Eh

Report data

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