Tetramethrin_1R_CONF59_water

Title:	Tetramethrin_1R_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415040
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_CONF59_water
O	0.243894	0.481881	-1.416675
O	1.231714	-1.506794	-1.749067
O	-1.645892	-1.588853	0.039492
O	-2.980902	2.182759	-2.110308
N	-2.059135	0.218074	-1.326188
C	2.569950	-0.723919	0.989049
C	3.554094	-0.578660	-0.128957
C	2.205831	0.084033	-0.253016
C	1.949424	-2.074763	1.242353
C	2.781428	0.077737	2.248449
C	4.770710	0.264306	-0.005302
C	1.212210	-0.425904	-1.210036
C	5.968268	-0.192907	0.369093
C	-0.908341	0.114365	-2.164045
C	7.160016	0.710715	0.450058
C	6.226517	-1.621228	0.737627
C	-3.497602	-0.078106	0.449820
C	-3.890586	1.026048	-0.188000
C	-4.148793	-0.646294	1.654692
C	-5.064845	1.853116	0.180032
C	-5.119549	0.380676	2.243317
C	-5.944792	1.076924	1.162328
C	-2.305774	-0.619807	-0.246003
C	-2.966692	1.270019	-1.322746
H	3.669132	-1.474295	-0.733378
H	2.176366	1.157382	-0.099311
H	1.908985	-2.704162	0.356304
H	0.936203	-1.977858	1.637364
H	2.541405	-2.607393	1.989229
H	3.159553	1.079899	2.049471
H	3.500020	-0.424728	2.899580
H	1.845971	0.177574	2.801909
H	4.667609	1.320295	-0.238211
H	-0.822778	-0.893928	-2.561578
H	-1.015633	0.810955	-2.992066
H	6.916689	1.738310	0.180812
H	7.956935	0.366642	-0.214390
H	7.580849	0.714299	1.458701
H	6.988387	-2.058093	0.086567
H	5.338731	-2.249230	0.683395
H	6.619377	-1.687291	1.755356
H	-4.674192	-1.566769	1.381084
H	-3.395314	-0.936981	2.390674
H	-4.721264	2.792907	0.624263
H	-5.628773	2.130703	-0.713647
H	-5.779381	-0.112070	2.958204
H	-4.553392	1.129773	2.804006
H	-6.663832	1.756422	1.621322
H	-6.524838	0.330457	0.612378

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	1.343283
O1	C14	1.421716
O2	C12	1.207998
O3	C23	1.206649
O4	C24	1.205633
N5	C23	1.389127
N5	C14	1.427265
N5	C24	1.389338
C6	C9	1.507977
C6	C7	1.496522
C6	C10	1.507801
C6	C8	1.525809
C7	H25	1.086610
C7	C8	1.507437
C7	C11	1.485273
C8	C12	1.470784
C8	H26	1.084699
C9	H29	1.091769
C9	H27	1.087594
C9	H28	1.091806
C10	H30	1.089449
C10	H32	1.091497
C10	H31	1.092162
C11	C13	1.335425
C11	H33	1.086273
C13	C15	1.497782
C13	C16	1.497535
C14	H34	1.087202
C14	H35	1.087367
C15	H36	1.089795
C15	H38	1.092920
C15	H37	1.093141
C16	H41	1.092921
C16	H39	1.093241
C16	H40	1.088803
C17	C23	1.482587
C17	C19	1.482769
C17	C18	1.334319
C18	C20	1.482691
C18	C24	1.483493
C19	C21	1.530854
C19	H43	1.092657
C19	H42	1.094614
C20	H44	1.094804
C20	C22	1.530257
C20	H45	1.092580
C21	C22	1.527850
C21	H47	1.093642
C21	H46	1.090523
C22	H48	1.090601
C22	H49	1.093669

Solvation input


CPCM Dielectric	-0.03788940Eh
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	-1094.86860990	Eh
Nuclear Repulsion	2072.93091519	Eh
Electronic Energy	-3167.79952508	Eh
One Electron Energy	-5608.31547064	Eh
Two Electron Energy	2440.51594556	Eh
Potential Energy	-2184.90719359	Eh
Kinetic Energy	1090.03858369	Eh
Virial Ratio	2.00443106
Dispersion correction	-0.023401766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77652	-21.77015	-0.99363
y	-2.40638	3.21541	0.80903
z	19.85935	-18.03453	1.82482
μ [Debye]			5.66759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8686099	Eh
Final Single Point Energy	-1094.89201166
CPCM Dielectric	-0.0378894	Eh
Nuclear Repulsion	2072.93091519	Eh
Dispersion correction	-0.023401766	Eh

Report data

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