Tetramethrin_1R_CONF104_water

Title:	Tetramethrin_1R_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444243
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_CONF104_water
O	0.483152	1.035386	0.492750
O	1.615656	1.582996	-1.368476
O	-2.709715	1.595091	2.171671
O	-1.434538	0.350300	-2.005856
N	-1.793947	1.262313	0.078634
C	2.715178	-1.337666	-1.015576
C	3.744717	-0.360857	-0.561728
C	2.337892	-0.250807	-0.013594
C	2.215566	-1.275402	-2.437894
C	2.731544	-2.738004	-0.453787
C	4.863847	-0.759493	0.331830
C	1.478245	0.876299	-0.398299
C	5.302032	-0.070239	1.388590
C	-0.558623	1.962313	0.220937
C	6.453171	-0.559599	2.214001
C	4.705670	1.225082	1.845685
C	-3.785743	0.193461	0.517769
C	-3.409056	-0.181216	-0.705668
C	-5.032103	-0.234912	1.196455
C	-4.178251	-1.083431	-1.595937
C	-5.640802	-1.420628	0.446281
C	-5.607269	-1.218886	-1.067776
C	-2.748434	1.094565	1.075722
C	-2.112259	0.466241	-1.014541
H	3.989982	0.400987	-1.298594
H	2.189338	-0.602752	1.000748
H	2.356988	-0.301440	-2.900754
H	1.155317	-1.529390	-2.497595
H	2.760269	-2.001758	-3.043734
H	1.739716	-3.187917	-0.524424
H	3.034337	-2.765277	0.592792
H	3.420512	-3.369815	-1.017818
H	5.375377	-1.683030	0.073180
H	-0.355637	2.542856	-0.675805
H	-0.636434	2.641439	1.066537
H	6.850673	-1.506278	1.848851
H	6.154484	-0.697127	3.256391
H	7.267380	0.169306	2.221117
H	4.291032	1.125168	2.852221
H	3.918703	1.596506	1.192786
H	5.477220	1.996450	1.907584
H	-4.830218	-0.492478	2.238468
H	-5.731199	0.606740	1.223060
H	-4.173437	-0.703542	-2.619831
H	-3.684341	-2.059360	-1.632446
H	-5.089400	-2.329270	0.702833
H	-6.667670	-1.573247	0.779930
H	-6.171236	-0.318313	-1.325390
H	-6.102613	-2.052388	-1.566751

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	1.345172
O1	C14	1.420694
O2	C12	1.208117
O3	C23	1.205458
O4	C24	1.206422
N5	C24	1.389275
N5	C14	1.426981
N5	C23	1.390457
C6	C10	1.508914
C6	C9	1.508800
C6	C7	1.489995
C6	C8	1.525639
C7	H25	1.087903
C7	C8	1.513842
C7	C11	1.486542
C8	C12	1.468795
C8	H26	1.083893
C9	H29	1.091484
C9	H27	1.087585
C9	H28	1.091880
C10	H32	1.091784
C10	H30	1.091391
C10	H31	1.089842
C11	H33	1.086961
C11	C13	1.335597
C13	C15	1.498632
C13	C16	1.497478
C14	H34	1.087373
C14	H35	1.087339
C15	H38	1.092836
C15	H37	1.093026
C15	H36	1.089745
C16	H40	1.087911
C16	H39	1.093171
C16	H41	1.092762
C17	C18	1.333819
C17	C23	1.483007
C17	C19	1.482407
C18	C24	1.481987
C18	C20	1.482643
C19	H42	1.092195
C19	C21	1.529444
C19	H43	1.094450
C20	C22	1.529508
C20	H44	1.092107
C20	H45	1.094403
C21	C22	1.527807
C21	H46	1.093386
C21	H47	1.090446
C22	H49	1.090444
C22	H48	1.093369

Solvation input


CPCM Dielectric	-0.03800106Eh
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	-1094.86823409	Eh
Nuclear Repulsion	2088.84959571	Eh
Electronic Energy	-3183.71782979	Eh
One Electron Energy	-5640.14790880	Eh
Two Electron Energy	2456.43007901	Eh
Potential Energy	-2184.91273783	Eh
Kinetic Energy	1090.04450374	Eh
Virial Ratio	2.00442526
Dispersion correction	-0.023457887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.43672	-16.78579	-1.34907
y	-15.47398	14.00708	-1.46690
z	2.34746	-1.61242	0.73505
μ [Debye]			5.39921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86823409	Eh
Final Single Point Energy	-1094.89169197
CPCM Dielectric	-0.03800106	Eh
Nuclear Repulsion	2088.84959571	Eh
Dispersion correction	-0.023457887	Eh

Report data

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