Tetramethrin_1R_CONF135_water

Title:	Tetramethrin_1R_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444233
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_CONF135_water
O	0.286556	1.391962	-0.780233
O	1.289115	1.873617	1.171819
O	-1.716138	0.582944	1.772822
O	-2.763958	1.461619	-2.558562
N	-2.009910	1.355613	-0.379833
C	3.744488	0.746426	-0.523365
C	3.362393	-0.172715	0.597551
C	2.292704	0.321924	-0.348825
C	4.172036	2.153746	-0.191513
C	4.454291	0.181039	-1.728883
C	3.712407	-1.610619	0.595614
C	1.270680	1.268662	0.126734
C	4.490574	-2.229921	1.488957
C	-0.854243	2.185973	-0.481506
C	4.766538	-3.699352	1.382658
C	5.158300	-1.552541	2.645806
C	-3.458013	-0.289109	0.334282
C	-3.768552	-0.025742	-0.936087
C	-4.159700	-1.270095	1.196879
C	-4.860151	-0.674260	-1.701054
C	-5.484914	-1.667058	0.543905
C	-5.331255	-1.923156	-0.954388
C	-2.305829	0.559842	0.720856
C	-2.830796	1.001698	-1.446290
H	3.351031	0.305148	1.571785
H	1.938696	-0.383689	-1.092634
H	3.907507	2.842560	-0.996279
H	5.256954	2.188148	-0.076306
H	3.737406	2.530521	0.732168
H	4.089227	-0.806149	-2.008905
H	5.524851	0.096056	-1.531949
H	4.328950	0.837859	-2.591332
H	3.296380	-2.204948	-0.213101
H	-0.993760	2.883840	-1.303240
H	-0.725656	2.751207	0.438213
H	4.260730	-4.153705	0.530898
H	4.445040	-4.223969	2.286247
H	5.838106	-3.890234	1.281493
H	4.926608	-0.492453	2.727871
H	6.244388	-1.646728	2.564528
H	4.879933	-2.031567	3.587796
H	-3.518959	-2.146346	1.336862
H	-4.323903	-0.853927	2.193209
H	-5.683480	0.036490	-1.824510
H	-4.522529	-0.923672	-2.709490
H	-5.881486	-2.555296	1.036921
H	-6.215396	-0.868667	0.700951
H	-6.277905	-2.263458	-1.375213
H	-4.609291	-2.729073	-1.112627

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	C14	1.421659
O1	C12	1.343984
O2	C12	1.207689
O3	C23	1.206193
O4	C24	1.205464
N5	C14	1.426675
N5	C23	1.390085
N5	C24	1.391560
C6	C8	1.522611
C6	C10	1.508892
C6	C9	1.507804
C6	C7	1.499090
C7	C8	1.511466
C7	H25	1.085179
C7	C11	1.479892
C8	H26	1.084649
C8	C12	1.472074
C9	H29	1.088140
C9	H28	1.091560
C9	H27	1.091828
C10	H32	1.091303
C10	H31	1.091835
C10	H30	1.089139
C11	C13	1.336840
C11	H33	1.086428
C13	C16	1.497665
C13	C15	1.498894
C14	H35	1.087156
C14	H34	1.087074
C15	H36	1.089850
C15	H38	1.093128
C15	H37	1.093187
C16	H39	1.088211
C16	H40	1.093190
C16	H41	1.092840
C17	C18	1.334029
C17	C19	1.482826
C17	C23	1.482459
C18	C24	1.481663
C18	C20	1.482342
C19	C21	1.529754
C19	H43	1.092168
C19	H42	1.094514
C20	C22	1.529441
C20	H45	1.092309
C20	H44	1.094659
C21	H47	1.093479
C21	H46	1.090551
C21	C22	1.527769
C22	H49	1.093514
C22	H48	1.090434

Solvation input


CPCM Dielectric	-0.04044131Eh
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	-1094.87000819	Eh
Nuclear Repulsion	2058.50066195	Eh
Electronic Energy	-3153.37067014	Eh
One Electron Energy	-5579.45233095	Eh
Two Electron Energy	2426.08166081	Eh
Potential Energy	-2184.90699691	Eh
Kinetic Energy	1090.03698872	Eh
Virial Ratio	2.00443381
Dispersion correction	-0.022163672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.68558	-22.52496	-0.83938
y	-16.92507	15.38698	-1.53809
z	3.29036	-4.00652	-0.71616
μ [Debye]			4.81143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87000819	Eh
Final Single Point Energy	-1094.89217186
CPCM Dielectric	-0.04044131	Eh
Nuclear Repulsion	2058.50066195	Eh
Dispersion correction	-0.022163672	Eh

Report data

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