Tetramethrin_1R_CONF20_water

Title:	Tetramethrin_1R_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404097
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_CONF20_water
O	0.598399	1.277714	-1.550657
O	0.401738	-0.917086	-1.165894
O	-1.437990	2.697829	0.207036
O	-2.458274	-1.016481	-2.210573
N	-1.734955	0.988750	-1.311499
C	2.156488	0.242465	1.297292
C	2.826284	-0.853386	0.533796
C	2.231212	0.305411	-0.223308
C	0.838309	-0.040917	1.976493
C	2.998075	1.258793	2.027275
C	4.298251	-1.060547	0.557782
C	1.008166	0.117583	-1.018620
C	5.016765	-1.513939	-0.472616
C	-0.663867	1.309148	-2.204737
C	6.494986	-1.729107	-0.362833
C	4.423282	-1.841758	-1.808006
C	-2.925098	0.841363	0.659116
C	-3.216502	-0.249152	-0.050844
C	-3.487566	1.165581	1.992096
C	-4.145026	-1.323319	0.374605
C	-4.697897	0.270715	2.263853
C	-4.434748	-1.181795	1.869788
C	-1.956895	1.656440	-0.111962
C	-2.454506	-0.204458	-1.320820
H	2.240829	-1.767403	0.464888
H	2.914069	1.052861	-0.613009
H	0.247240	-0.801702	1.468467
H	0.232947	0.865126	2.051050
H	1.016850	-0.397742	2.992552
H	2.452926	2.198064	2.135271
H	3.932300	1.477008	1.509953
H	3.245386	0.904794	3.030075
H	4.808549	-0.855504	1.494852
H	-0.698530	0.626889	-3.053557
H	-0.762526	2.327136	-2.571226
H	7.032181	-1.134648	-1.106285
H	6.754545	-2.772693	-0.557484
H	6.877836	-1.464368	0.622518
H	4.672399	-2.865518	-2.097755
H	4.840333	-1.194329	-2.584024
H	3.339776	-1.742287	-1.835960
H	-2.713986	1.014673	2.752101
H	-3.761662	2.221469	2.045096
H	-5.068955	-1.251169	-0.207845
H	-3.721276	-2.304484	0.148865
H	-4.965608	0.329559	3.319228
H	-5.555851	0.647277	1.700123
H	-5.291057	-1.802717	2.134850
H	-3.581960	-1.562603	2.438505

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	1.340476
O1	C14	1.422014
O2	C12	1.208298
O3	C23	1.206447
O4	C24	1.204598
N5	C23	1.390668
N5	C14	1.430999
N5	C24	1.393408
C6	C7	1.494136
C6	C8	1.523736
C6	C9	1.509707
C6	C10	1.508001
C7	C8	1.506694
C7	C11	1.486667
C7	H25	1.087627
C8	H26	1.084824
C8	C12	1.470932
C9	H29	1.091594
C9	H27	1.089150
C9	H28	1.092216
C10	H31	1.089962
C10	H30	1.091366
C10	H32	1.091827
C11	C13	1.335495
C11	H33	1.086530
C13	C15	1.497827
C13	C16	1.497649
C14	H34	1.089575
C14	H35	1.086438
C15	H38	1.089760
C15	H36	1.093015
C15	H37	1.092855
C16	H40	1.093298
C16	H41	1.088421
C16	H39	1.092748
C17	C19	1.482674
C17	C23	1.482002
C17	C18	1.333485
C18	C24	1.481713
C18	C20	1.482228
C19	H42	1.094900
C19	H43	1.092171
C19	C21	1.529555
C20	H44	1.094577
C20	H45	1.092340
C20	C22	1.529556
C21	C22	1.527848
C21	H46	1.090389
C21	H47	1.093469
C22	H49	1.093481
C22	H48	1.090444

Solvation input


CPCM Dielectric	-0.03842640Eh
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	-1094.86698148	Eh
Nuclear Repulsion	2163.96512134	Eh
Electronic Energy	-3258.83210281	Eh
One Electron Energy	-5790.53889102	Eh
Two Electron Energy	2531.70678821	Eh
Potential Energy	-2184.91931934	Eh
Kinetic Energy	1090.05233786	Eh
Virial Ratio	2.00441689
Dispersion correction	-0.026013433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30834	-17.64838	-0.34004
y	-8.00446	8.31194	0.30747
z	15.08001	-13.75856	1.32145
μ [Debye]			3.55523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86698148	Eh
Final Single Point Energy	-1094.89299491
CPCM Dielectric	-0.0384264	Eh
Nuclear Repulsion	2163.96512134	Eh
Dispersion correction	-0.026013433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License