Tetramethrin_1R_CONF173_water

Title:	Tetramethrin_1R_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415066
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_CONF173_water
O	0.396497	0.847799	-0.086993
O	1.849886	2.255996	0.851143
O	-1.945969	-0.475668	1.941984
O	-2.392249	1.867782	-1.924532
N	-1.889126	0.949198	0.130718
C	3.904434	0.760694	-1.021815
C	4.003219	0.234890	0.365359
C	2.639642	0.307394	-0.301872
C	4.166553	2.224781	-1.271529
C	4.326014	-0.121099	-2.172313
C	4.604535	-1.086414	0.680195
C	1.636193	1.247572	0.214752
C	4.212919	-1.880979	1.679483
C	-0.680256	1.635809	0.420332
C	4.886226	-3.192143	1.944020
C	3.079797	-1.545490	2.600008
C	-3.615824	-0.573813	0.190362
C	-3.744356	0.111754	-0.946883
C	-4.543583	-1.630896	0.659910
C	-4.824276	-0.083547	-1.944076
C	-5.837252	-1.566385	-0.153640
C	-5.564544	-1.388821	-1.646597
C	-2.410573	-0.085300	0.900433
C	-2.632902	1.089463	-1.036210
H	4.149957	1.000005	1.124410
H	2.230304	-0.632223	-0.654436
H	3.968521	2.850849	-0.404633
H	3.566374	2.596658	-2.103931
H	5.216126	2.363076	-1.537854
H	5.403649	-0.052546	-2.333031
H	3.834553	0.195314	-3.093944
H	4.078812	-1.170116	-2.010425
H	5.436144	-1.406776	0.058565
H	-0.699588	2.615663	-0.055162
H	-0.589687	1.766745	1.498084
H	5.678501	-3.399634	1.225290
H	4.167659	-4.014787	1.903799
H	5.322638	-3.213207	2.945755
H	3.383461	-1.662193	3.642903
H	2.242768	-2.231906	2.445372
H	2.705473	-0.531132	2.473304
H	-4.063739	-2.608460	0.549811
H	-4.745605	-1.512081	1.726686
H	-5.509306	0.769087	-1.902976
H	-4.411870	-0.089957	-2.955562
H	-6.419685	-2.472713	0.015019
H	-6.444548	-0.730842	0.205177
H	-6.502425	-1.409345	-2.202529
H	-4.967442	-2.230815	-2.007445

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	1.427493
O1	C12	1.337054
O2	C12	1.211436
O3	C23	1.205435
O4	C24	1.205326
N5	C23	1.390883
N5	C14	1.420098
N5	C24	1.390898
C6	C9	1.508182
C6	C8	1.524302
C6	C7	1.486768
C6	C10	1.509614
C7	H25	1.087700
C7	C8	1.519801
C7	C11	1.485445
C8	H26	1.083854
C8	C12	1.468926
C9	H27	1.087514
C9	H28	1.091513
C9	H29	1.091631
C10	H30	1.091708
C10	H31	1.091355
C10	H32	1.089841
C11	H33	1.086568
C11	C13	1.335393
C13	C15	1.497489
C13	C16	1.497960
C14	H35	1.089448
C14	H34	1.089304
C15	H37	1.093023
C15	H38	1.092873
C15	H36	1.089644
C16	H41	1.088620
C16	H39	1.092457
C16	H40	1.093479
C17	C23	1.481714
C17	C19	1.482780
C17	C18	1.334110
C18	C24	1.482978
C18	C20	1.482823
C19	H42	1.094533
C19	H43	1.092218
C19	C21	1.529577
C20	H44	1.094504
C20	C22	1.529781
C20	H45	1.092348
C21	C22	1.528012
C21	H46	1.090461
C21	H47	1.093476
C22	H49	1.093479
C22	H48	1.090460

Solvation input


CPCM Dielectric	-0.03591629Eh
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	-1094.86991549	Eh
Nuclear Repulsion	2059.87208185	Eh
Electronic Energy	-3154.74199735	Eh
One Electron Energy	-5581.86812724	Eh
Two Electron Energy	2427.12612990	Eh
Potential Energy	-2184.90926977	Eh
Kinetic Energy	1090.03935428	Eh
Virial Ratio	2.00443155
Dispersion correction	-0.022478409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.89773	-17.33595	-1.43822
y	-14.43488	12.65656	-1.77832
z	-1.54370	0.83357	-0.71014
μ [Debye]			6.08716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86991549	Eh
Final Single Point Energy	-1094.8923939
CPCM Dielectric	-0.03591629	Eh
Nuclear Repulsion	2059.87208185	Eh
Dispersion correction	-0.022478409	Eh

Report data

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