Tetramethrin_RS_CONF257_water

Title:	Tetramethrin_RS_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403651
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_CONF257_water
O	0.425597	-0.091458	0.136465
O	2.215405	-0.713222	1.315130
O	-1.386517	-2.650576	-1.039895
O	-2.661794	0.941601	1.431574
N	-1.704284	-0.899615	0.425524
C	3.797921	0.263352	-1.218798
C	3.762525	1.415794	-0.279588
C	2.463153	0.687303	-0.624318
C	3.947749	0.564241	-2.691194
C	4.453244	-1.034553	-0.818056
C	4.382064	1.361456	1.068860
C	1.744607	-0.108147	0.378980
C	3.954961	2.041106	2.135682
C	-0.408542	-0.855649	1.005681
C	4.668125	1.961877	3.450459
C	2.732785	2.905054	2.124333
C	-3.454733	-1.389682	-0.991106
C	-3.826079	-0.331005	-0.269471
C	-4.294112	-2.066016	-2.010155
C	-5.133599	0.360220	-0.379806
C	-5.744715	-1.603762	-1.862215
C	-5.844188	-0.092710	-1.656989
C	-2.077946	-1.769447	-0.594255
C	-2.714030	0.031931	0.642660
H	3.801001	2.393967	-0.752145
H	1.808273	1.212769	-1.308968
H	3.474895	1.508454	-2.963076
H	5.003268	0.630000	-2.961654
H	3.498110	-0.222983	-3.299127
H	5.505883	-1.010866	-1.105373
H	4.412419	-1.244687	0.247235
H	3.992419	-1.873887	-1.341455
H	5.268884	0.742543	1.172560
H	-0.469072	-0.389249	1.988799
H	-0.030312	-1.870825	1.118522
H	5.534544	1.302599	3.409747
H	5.008392	2.949299	3.771745
H	4.000511	1.596085	4.234479
H	2.292772	3.017906	1.135303
H	1.966570	2.491093	2.785350
H	2.959396	3.903117	2.506621
H	-3.911017	-1.828277	-3.007357
H	-4.216634	-3.150662	-1.907243
H	-5.738244	0.129129	0.502702
H	-4.993185	1.443520	-0.374150
H	-6.313266	-1.900106	-2.744186
H	-6.199241	-2.114837	-1.009245
H	-6.890715	0.211306	-1.617795
H	-5.400991	0.418948	-2.515612

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	1.341223
O1	C14	1.426644
O2	C12	1.210018
O3	C23	1.205428
O4	C24	1.205244
N5	C14	1.420374
N5	C23	1.391467
N5	C24	1.390868
C6	C10	1.508178
C6	C9	1.510276
C6	C8	1.521429
C6	C7	1.487108
C7	C11	1.484956
C7	H25	1.087020
C7	C8	1.529021
C8	H26	1.083387
C8	C12	1.468215
C9	H29	1.091549
C9	H28	1.091601
C9	H27	1.090435
C10	H31	1.086585
C10	H32	1.091232
C10	H30	1.091403
C11	C13	1.335084
C11	H33	1.086396
C13	C15	1.497838
C13	C16	1.496746
C14	H34	1.089823
C14	H35	1.089208
C15	H38	1.092794
C15	H37	1.092707
C15	H36	1.089489
C16	H39	1.088360
C16	H41	1.092532
C16	H40	1.093340
C17	C23	1.482314
C17	C19	1.483390
C17	C18	1.333961
C18	C24	1.483361
C18	C20	1.483096
C19	H43	1.092269
C19	C21	1.529645
C19	H42	1.094392
C20	H45	1.092377
C20	C22	1.530124
C20	H44	1.094449
C21	H47	1.093320
C21	H46	1.090387
C21	C22	1.528166
C22	H49	1.093367
C22	H48	1.090496

Solvation input


CPCM Dielectric	-0.03834306Eh
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	-1094.86755316	Eh
Nuclear Repulsion	2074.62913033	Eh
Electronic Energy	-3169.49668349	Eh
One Electron Energy	-5611.82768517	Eh
Two Electron Energy	2442.33100168	Eh
Potential Energy	-2184.90355401	Eh
Kinetic Energy	1090.03600085	Eh
Virial Ratio	2.00443247
Dispersion correction	-0.022973434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65723	-15.36598	-1.70875
y	8.94194	-8.32952	0.61242
z	-3.77547	2.37307	-1.40240
μ [Debye]			5.83043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86755316	Eh
Final Single Point Energy	-1094.89052659
CPCM Dielectric	-0.03834306	Eh
Nuclear Repulsion	2074.62913033	Eh
Dispersion correction	-0.022973434	Eh

Report data

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