Tetramethrin_1R_CONF7_water

Title:	Tetramethrin_1R_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406969
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_CONF7_water
O	0.530646	1.723226	-1.468250
O	0.404438	-0.510475	-1.474544
O	-1.467587	2.673965	0.592496
O	-2.508291	-0.468421	-2.524328
N	-1.788651	1.317304	-1.243325
C	2.246375	0.249496	1.073700
C	2.919797	-0.666918	0.087976
C	2.247918	0.587249	-0.408291
C	0.975431	-0.216832	1.739622
C	3.082372	1.136867	1.960775
C	4.387737	-0.795772	-0.003439
C	0.991552	0.500944	-1.172299
C	5.050859	-1.955992	0.004471
C	-0.749359	1.839293	-2.076724
C	6.545185	-1.995279	-0.083588
C	4.361536	-3.290808	0.111938
C	-2.934832	0.751947	0.675578
C	-3.231640	-0.173466	-0.237454
C	-3.472031	0.795061	2.056056
C	-4.142815	-1.322497	-0.020358
C	-4.667281	-0.152958	2.165799
C	-4.399504	-1.490545	1.478347
C	-1.988179	1.717940	0.072484
C	-2.495649	0.141282	-1.485166
H	2.366497	-1.580238	-0.107540
H	2.886900	1.420680	-0.681488
H	1.216623	-0.728153	2.673340
H	0.398585	-0.911838	1.131512
H	0.332339	0.630142	1.989413
H	3.405120	0.589861	2.848945
H	2.500291	1.996884	2.296915
H	3.972768	1.517085	1.462116
H	4.957954	0.125222	-0.080021
H	-0.785889	1.334282	-3.041257
H	-0.884618	2.905813	-2.235058
H	6.981675	-0.998791	-0.150458
H	6.871916	-2.567159	-0.956120
H	6.974977	-2.495745	0.788201
H	5.072277	-4.110838	0.014395
H	3.602458	-3.426777	-0.660471
H	3.860339	-3.412364	1.074309
H	-2.681058	0.506193	2.755775
H	-3.754756	1.815279	2.324204
H	-5.080292	-1.144328	-0.556444
H	-3.717711	-2.232527	-0.449005
H	-4.910272	-0.313524	3.216924
H	-5.541994	0.319408	1.709748
H	-5.242933	-2.165109	1.629782
H	-3.529642	-1.966561	1.939593

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	1.339401
O1	C14	1.422014
O2	C12	1.207900
O3	C23	1.206405
O4	C24	1.204888
N5	C23	1.389847
N5	C14	1.430788
N5	C24	1.393327
C6	C7	1.504980
C6	C10	1.507720
C6	C9	1.508712
C6	C8	1.519992
C7	C8	1.506863
C7	H25	1.085597
C7	C11	1.476417
C8	H26	1.085146
C8	C12	1.472960
C9	H27	1.091537
C9	H28	1.088845
C9	H29	1.092395
C10	H32	1.089051
C10	H30	1.091892
C10	H31	1.091530
C11	C13	1.336377
C11	H33	1.085929
C13	C16	1.506137
C13	C15	1.497434
C14	H35	1.086660
C14	H34	1.089355
C15	H36	1.089947
C15	H37	1.093212
C15	H38	1.093254
C16	H39	1.089549
C16	H41	1.091848
C16	H40	1.091468
C17	C19	1.481945
C17	C23	1.480884
C17	C18	1.333459
C18	C24	1.482408
C18	C20	1.482445
C19	H43	1.092100
C19	H42	1.094847
C19	C21	1.529512
C20	H44	1.094530
C20	H45	1.092065
C20	C22	1.529786
C21	H47	1.093725
C21	C22	1.527558
C21	H46	1.090729
C22	H49	1.093617
C22	H48	1.090569

Solvation input


CPCM Dielectric	-0.03963332Eh
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	-1094.86749077	Eh
Nuclear Repulsion	2147.48455144	Eh
Electronic Energy	-3242.35204221	Eh
One Electron Energy	-5757.56765558	Eh
Two Electron Energy	2515.21561337	Eh
Potential Energy	-2184.91768660	Eh
Kinetic Energy	1090.05019583	Eh
Virial Ratio	2.00441933
Dispersion correction	-0.025151415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84759	-18.25925	-0.41166
y	-14.33956	14.24503	-0.09453
z	18.04080	-16.45576	1.58504
μ [Debye]			4.16944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86749077	Eh
Final Single Point Energy	-1094.89264219
CPCM Dielectric	-0.03963332	Eh
Nuclear Repulsion	2147.48455144	Eh
Dispersion correction	-0.025151415	Eh

Report data

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