Tetramethrin_RR_CONF194_water

Title:	Tetramethrin_RR_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406773
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_RR_CONF194_water
O	-0.365598	0.700368	-0.132583
O	-1.903509	2.203668	-0.727599
O	2.250939	-0.297128	-2.113307
O	2.118636	1.788339	1.919229
N	1.908297	0.998010	-0.236445
C	-3.669079	0.437508	1.235308
C	-4.035041	0.184411	-0.185569
C	-2.577818	0.107315	0.222993
C	-3.799233	1.833211	1.792759
C	-3.929778	-0.637513	2.262369
C	-4.751078	-1.045964	-0.613100
C	-1.628235	1.120058	-0.261070
C	-4.533650	-1.699227	-1.757270
C	0.661688	1.586998	-0.575320
C	-5.314522	-2.926154	-2.115748
C	-3.505600	-1.281458	-2.763167
C	3.739371	-0.399636	-0.205584
C	3.699738	0.210975	0.980019
C	4.773450	-1.373874	-0.630714
C	4.692979	0.029124	2.066378
C	5.578251	-1.828813	0.588605
C	5.937821	-0.659081	1.504126
C	2.579366	0.055541	-1.008802
C	2.512671	1.098226	1.013002
H	-4.280214	1.080988	-0.750613
H	-2.156811	-0.887061	0.319934
H	-4.780578	1.948988	2.256535
H	-3.049339	2.020018	2.563508
H	-3.707445	2.608671	1.035386
H	-4.954390	-0.571847	2.633517
H	-3.783010	-1.641556	1.864821
H	-3.261796	-0.518897	3.117053
H	-5.522122	-1.417842	0.056300
H	0.577062	2.556503	-0.086848
H	0.608574	1.728024	-1.654334
H	-4.649301	-3.777058	-2.282794
H	-6.027249	-3.201602	-1.338892
H	-5.867325	-2.779746	-3.047100
H	-3.950360	-1.209029	-3.758600
H	-3.042254	-0.323135	-2.535141
H	-2.711384	-2.029581	-2.835623
H	4.310540	-2.225240	-1.134782
H	5.426355	-0.902161	-1.371732
H	4.945842	0.991582	2.516438
H	4.246770	-0.571355	2.865280
H	4.994068	-2.561338	1.151979
H	6.483920	-2.337919	0.257802
H	6.528804	0.070604	0.943928
H	6.564957	-1.006354	2.325782

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	1.336750
O1	C14	1.427391
O2	C12	1.211460
O3	C23	1.205061
O4	C24	1.205308
N5	C23	1.391085
N5	C14	1.419781
N5	C24	1.391556
C6	C10	1.509466
C6	C9	1.508535
C6	C8	1.524683
C6	C7	1.488918
C7	H25	1.087766
C7	C8	1.515376
C7	C11	1.486376
C8	H26	1.084172
C8	C12	1.470263
C9	H28	1.091463
C9	H27	1.091572
C9	H29	1.087831
C10	H30	1.091738
C10	H32	1.091217
C10	H31	1.089811
C11	C13	1.335347
C11	H33	1.086692
C13	C15	1.497871
C13	C16	1.497747
C14	H34	1.088901
C14	H35	1.089486
C15	H38	1.092906
C15	H36	1.092914
C15	H37	1.089659
C16	H39	1.092678
C16	H41	1.093488
C16	H40	1.088608
C17	C23	1.482551
C17	C19	1.482968
C17	C18	1.334193
C18	C24	1.482373
C18	C20	1.483163
C19	C21	1.530168
C19	H43	1.094489
C19	H42	1.092334
C20	H45	1.094496
C20	C22	1.529505
C20	H44	1.092163
C21	H46	1.093276
C21	C22	1.528314
C21	H47	1.090347
C22	H49	1.090420
C22	H48	1.093400

Solvation input


CPCM Dielectric	-0.03582884Eh
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	-1094.86994683	Eh
Nuclear Repulsion	2058.39448406	Eh
Electronic Energy	-3153.26443090	Eh
One Electron Energy	-5578.88223777	Eh
Two Electron Energy	2425.61780688	Eh
Potential Energy	-2184.90703525	Eh
Kinetic Energy	1090.03708842	Eh
Virial Ratio	2.00443366
Dispersion correction	-0.022498436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98035	17.48543	1.50508
y	-14.45124	12.70565	-1.74559
z	2.79144	-2.07586	0.71557
μ [Debye]			6.13432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86994683	Eh
Final Single Point Energy	-1094.89244527
CPCM Dielectric	-0.03582884	Eh
Nuclear Repulsion	2058.39448406	Eh
Dispersion correction	-0.022498436	Eh

Report data

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