Tetramethrin_1R_CONF55_water

Title:	Tetramethrin_1R_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444191
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_CONF55_water
O	0.448196	1.717324	-0.174966
O	1.572567	1.660133	1.769661
O	-3.040654	2.230495	-1.367411
O	-1.002346	-0.424521	1.703548
N	-1.779627	1.197576	0.266025
C	4.041389	1.228541	-0.136416
C	3.613844	-0.067663	0.453694
C	2.578200	0.810245	-0.227125
C	4.468005	2.348476	0.779043
C	4.780880	1.222852	-1.452357
C	3.986110	-1.375525	-0.145509
C	1.523098	1.431309	0.584122
C	3.183094	-2.439662	-0.221835
C	-0.746368	2.166641	0.448396
C	3.649308	-3.724879	-0.833570
C	1.770868	-2.443603	0.277125
C	-3.589563	0.021655	-0.538779
C	-2.991886	-0.759304	0.361917
C	-4.814176	-0.332674	-1.295951
C	-3.456232	-2.108423	0.765807
C	-5.087277	-1.831296	-1.153517
C	-4.892910	-2.315498	0.283409
C	-2.823307	1.287785	-0.648497
C	-1.807615	-0.041658	0.890712
H	3.539000	-0.060432	1.538773
H	2.256599	0.493232	-1.212476
H	4.235724	3.322625	0.344615
H	5.549034	2.304787	0.923773
H	4.008287	2.297630	1.763228
H	5.850614	1.077359	-1.289812
H	4.652276	2.176352	-1.967427
H	4.436025	0.435917	-2.122953
H	5.000104	-1.462676	-0.526501
H	-1.050909	3.091435	-0.035724
H	-0.596946	2.358728	1.507993
H	3.602660	-4.542070	-0.109535
H	4.672668	-3.657131	-1.201889
H	3.006980	-4.015788	-1.668541
H	1.067123	-2.526207	-0.555649
H	1.513910	-1.552924	0.845842
H	1.592622	-3.311414	0.916339
H	-5.655172	0.252367	-0.910633
H	-4.708141	-0.052765	-2.346516
H	-2.789737	-2.861839	0.333868
H	-3.384928	-2.227705	1.849265
H	-6.102217	-2.048921	-1.486845
H	-4.414258	-2.383571	-1.814595
H	-5.155239	-3.370971	0.360747
H	-5.574994	-1.772905	0.943508

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	1.420369
O1	C12	1.346638
O2	C12	1.208433
O3	C23	1.205313
O4	C24	1.206542
N5	C24	1.388063
N5	C14	1.428275
N5	C23	1.390596
C6	C8	1.524507
C6	C10	1.509497
C6	C9	1.508085
C6	C7	1.487000
C7	C11	1.485978
C7	H25	1.087681
C7	C8	1.518814
C8	H26	1.083901
C8	C12	1.468701
C9	H27	1.091627
C9	H29	1.087449
C9	H28	1.091549
C10	H31	1.091329
C10	H30	1.091751
C10	H32	1.089904
C11	C13	1.335308
C11	H33	1.086708
C13	C15	1.497784
C13	C16	1.497785
C14	H34	1.087364
C14	H35	1.087185
C15	H38	1.092881
C15	H37	1.089731
C15	H36	1.092796
C16	H40	1.087555
C16	H41	1.092457
C16	H39	1.093432
C17	C19	1.482746
C17	C23	1.484005
C17	C18	1.333555
C18	C20	1.482858
C18	C24	1.482275
C19	H42	1.094540
C19	H43	1.092373
C19	C21	1.529948
C20	H45	1.092334
C20	H44	1.094725
C20	C22	1.529585
C21	H47	1.093154
C21	H46	1.090216
C21	C22	1.528721
C22	H48	1.090331
C22	H49	1.093333

Solvation input


CPCM Dielectric	-0.03777963Eh
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	-1094.86813187	Eh
Nuclear Repulsion	2113.22526558	Eh
Electronic Energy	-3208.09339745	Eh
One Electron Energy	-5688.90476947	Eh
Two Electron Energy	2480.81137201	Eh
Potential Energy	-2184.90727632	Eh
Kinetic Energy	1090.03914445	Eh
Virial Ratio	2.00443010
Dispersion correction	-0.024016328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.61686	-15.75887	-1.14201
y	-16.72318	15.21859	-1.50460
z	-6.01595	4.79554	-1.22041
μ [Debye]			5.71617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86813187	Eh
Final Single Point Energy	-1094.8921482
CPCM Dielectric	-0.03777963	Eh
Nuclear Repulsion	2113.22526558	Eh
Dispersion correction	-0.024016328	Eh

Report data

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