Tetramethrin_1R_CONF57_water

Title:	Tetramethrin_1R_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404083
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_CONF57_water
O	0.173501	-0.951014	-1.085731
O	1.155047	-2.202153	0.501441
O	-1.667697	-0.887416	1.578154
O	-2.975787	-0.339280	-2.735951
N	-2.116085	-0.949411	-0.681868
C	2.570971	0.551472	1.083052
C	3.525433	-0.379977	0.399511
C	2.154124	-0.146353	-0.204060
C	1.982527	0.130736	2.407417
C	2.771720	2.043769	0.981588
C	4.711448	0.098187	-0.337616
C	1.144783	-1.215201	-0.194597
C	5.944116	-0.418309	-0.294028
C	-1.005761	-1.744181	-1.098539
C	7.049905	0.179459	-1.111741
C	6.354776	-1.597030	0.534534
C	-3.442968	0.436734	0.595858
C	-3.827297	0.594508	-0.671604
C	-4.041209	1.129882	1.761946
C	-4.937281	1.467440	-1.124262
C	-4.916978	2.285647	1.274079
C	-5.782726	1.880722	0.081873
C	-2.316380	-0.525980	0.627345
C	-2.964764	-0.248562	-1.533958
H	3.631480	-1.338632	0.895743
H	2.115015	0.501337	-1.072845
H	0.966444	0.512688	2.526379
H	2.584884	0.546071	3.217399
H	1.957442	-0.947676	2.545474
H	3.106252	2.363321	-0.003996
H	3.511177	2.379138	1.711319
H	1.837351	2.565641	1.195433
H	4.552558	0.956675	-0.983641
H	-0.912044	-2.617315	-0.458052
H	-1.174983	-2.076093	-2.119865
H	7.472333	-0.559404	-1.797769
H	7.872905	0.513206	-0.474514
H	6.712670	1.032026	-1.700765
H	6.755407	-2.391268	-0.100423
H	5.549052	-2.022155	1.129233
H	7.159395	-1.318250	1.219328
H	-4.631422	0.413971	2.342374
H	-3.257512	1.488673	2.432895
H	-4.523486	2.346333	-1.628351
H	-5.546471	0.951178	-1.869682
H	-5.546868	2.636315	2.092252
H	-4.277776	3.125126	0.987592
H	-6.441781	2.702725	-0.199040
H	-6.427602	1.046067	0.370636

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	1.344360
O1	C14	1.421245
O2	C12	1.207745
O3	C23	1.206426
O4	C24	1.205462
N5	C24	1.391942
N5	C14	1.427618
N5	C23	1.390486
C6	C9	1.509049
C6	C10	1.509154
C6	C8	1.522294
C6	C7	1.498607
C7	C8	1.516366
C7	C11	1.476018
C7	H25	1.084671
C8	C12	1.470134
C8	H26	1.084352
C9	H28	1.091516
C9	H29	1.087502
C9	H27	1.092000
C10	H30	1.088761
C10	H31	1.091685
C10	H32	1.091387
C11	C13	1.337213
C11	H33	1.086092
C13	C16	1.498179
C13	C15	1.499583
C14	H34	1.086908
C14	H35	1.087156
C15	H38	1.089746
C15	H37	1.093057
C15	H36	1.093160
C16	H40	1.087929
C16	H41	1.092736
C16	H39	1.092927
C17	C18	1.333815
C17	C23	1.482231
C17	C19	1.482602
C18	C20	1.482894
C18	C24	1.482695
C19	H43	1.092284
C19	C21	1.529960
C19	H42	1.094430
C20	H45	1.092378
C20	H44	1.094434
C20	C22	1.529817
C21	H47	1.093334
C21	H46	1.090475
C21	C22	1.528018
C22	H49	1.093571
C22	H48	1.090392

Solvation input


CPCM Dielectric	-0.03943244Eh
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	-1094.87007992	Eh
Nuclear Repulsion	2073.54476507	Eh
Electronic Energy	-3168.41484499	Eh
One Electron Energy	-5609.52919869	Eh
Two Electron Energy	2441.11435370	Eh
Potential Energy	-2184.90394495	Eh
Kinetic Energy	1090.03386503	Eh
Virial Ratio	2.00443676
Dispersion correction	-0.022691201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.53769	-22.50681	-0.96912
y	13.09274	-11.20642	1.88632
z	8.80765	-8.65461	0.15303
μ [Debye]			5.40442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87007992	Eh
Final Single Point Energy	-1094.89277112
CPCM Dielectric	-0.03943244	Eh
Nuclear Repulsion	2073.54476507	Eh
Dispersion correction	-0.022691201	Eh

Report data

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