Tetramethrin_1R_CONF84_water

Title:	Tetramethrin_1R_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404069
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_CONF84_water
O	0.498815	1.650836	-1.278648
O	0.600704	1.425476	0.944412
O	-2.357523	2.157882	1.302925
O	-1.753892	-0.102426	-2.597354
N	-1.794120	1.300325	-0.770755
C	3.669362	1.115766	0.418548
C	3.068349	-0.247285	0.554295
C	2.452062	0.747983	-0.416735
C	3.550269	2.071662	1.579998
C	4.958539	1.291317	-0.347902
C	3.717143	-1.458422	0.016512
C	1.116582	1.296467	-0.141083
C	3.870950	-2.626495	0.649469
C	-0.796013	2.231658	-1.193076
C	4.566185	-3.773115	-0.020918
C	3.400697	-2.917241	2.041517
C	-3.324568	0.106903	0.469638
C	-3.151671	-0.559168	-0.672655
C	-4.245552	-0.293482	1.560478
C	-3.831742	-1.826300	-1.032938
C	-5.199513	-1.375241	1.050639
C	-4.472859	-2.429836	0.217799
C	-2.458356	1.310525	0.452034
C	-2.170096	0.180916	-1.501063
H	2.492717	-0.383024	1.463480
H	2.659966	0.575400	-1.466588
H	3.476498	3.104556	1.233687
H	4.446501	1.997608	2.199369
H	2.697250	1.867008	2.222374
H	5.811757	1.035820	0.283575
H	5.076294	2.331171	-0.657429
H	5.011621	0.674967	-1.244213
H	4.108116	-1.379517	-0.993782
H	-1.011052	2.578368	-2.200699
H	-0.808056	3.088370	-0.520108
H	4.887825	-3.527177	-1.033031
H	3.913159	-4.648180	-0.076881
H	5.447210	-4.083158	0.547198
H	4.247494	-3.171094	2.684366
H	2.739560	-3.787601	2.048155
H	2.867592	-2.093370	2.511056
H	-3.660314	-0.660483	2.409647
H	-4.798403	0.573739	1.928803
H	-4.588291	-1.625387	-1.798289
H	-3.122241	-2.523795	-1.484638
H	-5.702283	-1.845759	1.896336
H	-5.979296	-0.909618	0.441548
H	-5.165182	-3.220528	-0.072822
H	-3.696100	-2.899779	0.827475

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	1.342113
O1	C14	1.421709
O2	C12	1.208748
O3	C23	1.205071
O4	C24	1.206384
N5	C24	1.388447
N5	C14	1.428969
N5	C23	1.391591
C6	C7	1.495845
C6	C9	1.508936
C6	C10	1.510047
C6	C8	1.521441
C7	C8	1.520943
C7	C11	1.475465
C7	H25	1.084617
C8	C12	1.469805
C8	H26	1.084067
C9	H28	1.091941
C9	H27	1.091899
C9	H29	1.087277
C10	H30	1.091798
C10	H31	1.091316
C10	H32	1.089072
C11	C13	1.337418
C11	H33	1.086177
C13	C16	1.497821
C13	C15	1.499169
C14	H35	1.089489
C14	H34	1.087085
C15	H36	1.090097
C15	H38	1.093201
C15	H37	1.093304
C16	H41	1.087856
C16	H39	1.093051
C16	H40	1.093011
C17	C23	1.483017
C17	C19	1.482718
C17	C18	1.333558
C18	C20	1.482540
C18	C24	1.482388
C19	H42	1.094660
C19	C21	1.529765
C19	H43	1.092419
C20	H45	1.092668
C20	C22	1.529585
C20	H44	1.094758
C21	H47	1.093553
C21	H46	1.090582
C21	C22	1.527684
C22	H48	1.090397
C22	H49	1.093575

Solvation input


CPCM Dielectric	-0.04086116Eh
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	-1094.87010954	Eh
Nuclear Repulsion	2097.43093491	Eh
Electronic Energy	-3192.30104445	Eh
One Electron Energy	-5657.66936227	Eh
Two Electron Energy	2465.36831782	Eh
Potential Energy	-2184.90505113	Eh
Kinetic Energy	1090.03494159	Eh
Virial Ratio	2.00443579
Dispersion correction	-0.022512812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.63048	-19.93195	-0.30147
y	-17.34549	16.08740	-1.25809
z	9.10820	-9.27913	-0.17093
μ [Debye]			3.31692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87010954	Eh
Final Single Point Energy	-1094.89262235
CPCM Dielectric	-0.04086116	Eh
Nuclear Repulsion	2097.43093491	Eh
Dispersion correction	-0.022512812	Eh

Report data

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