Tetramethrin_1R_CONF52_octanol

Title:	Tetramethrin_1R_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415119
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_CONF52_octanol
O	0.517657	1.478275	-0.928016
O	1.312111	2.374252	0.970833
O	-1.289264	0.542120	1.590567
O	-2.676650	1.053963	-2.704509
N	-1.756527	1.119784	-0.589254
C	4.038346	1.210259	-0.048763
C	3.439305	0.292582	0.958942
C	2.597053	0.747990	-0.219527
C	4.350520	2.633739	0.341004
C	5.007278	0.649019	-1.061662
C	3.843979	-1.132114	1.079655
C	1.444921	1.625417	0.034916
C	3.007434	-2.156013	1.266369
C	-0.745488	2.109408	-0.778429
C	3.510129	-3.561925	1.388343
C	1.519289	-1.999192	1.353352
C	-3.004090	-0.593413	0.312659
C	-3.416663	-0.436855	-0.945869
C	-3.550260	-1.579724	1.276166
C	-4.490582	-1.227902	-1.595179
C	-4.875200	-2.129524	0.745110
C	-4.799346	-2.462383	-0.745372
C	-1.922466	0.385916	0.577923
C	-2.616370	0.645297	-1.574035
H	3.166253	0.775125	1.895319
H	2.440716	0.019170	-1.006636
H	4.242770	3.308894	-0.510634
H	5.386924	2.698740	0.679540
H	3.723253	3.006577	1.147450
H	6.019835	0.625501	-0.653577
H	5.029660	1.272497	-1.957436
H	4.751212	-0.364039	-1.371796
H	4.910696	-1.336198	1.035626
H	-0.958127	2.651821	-1.697008
H	-0.747005	2.810490	0.053506
H	3.057023	-4.206391	0.630234
H	3.241940	-3.991356	2.357069
H	4.592855	-3.624881	1.279899
H	1.115861	-2.596379	2.174471
H	1.035220	-2.361972	0.441712
H	1.203994	-0.969719	1.509016
H	-2.822578	-2.386594	1.414214
H	-3.681063	-1.121514	2.259723
H	-5.381563	-0.601210	-1.706420
H	-4.196253	-1.513871	-2.608038
H	-5.155500	-3.017801	1.312333
H	-5.664085	-1.390743	0.911788
H	-5.738212	-2.907856	-1.076635
H	-4.021948	-3.214369	-0.908328

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	1.419944
O1	C12	1.344882
O2	C12	1.205957
O3	C23	1.204488
O4	C24	1.203583
N5	C14	1.427355
N5	C23	1.388668
N5	C24	1.390777
C6	C8	1.523213
C6	C10	1.509895
C6	C9	1.508531
C6	C7	1.488775
C7	C11	1.485965
C7	H25	1.088213
C7	C8	1.518412
C8	C12	1.470383
C8	H26	1.084048
C9	H29	1.087579
C9	H28	1.092229
C9	H27	1.092123
C10	H30	1.091952
C10	H31	1.091621
C10	H32	1.089972
C11	C13	1.335305
C11	H33	1.086956
C13	C16	1.498911
C13	C15	1.498055
C14	H35	1.087950
C14	H34	1.087757
C15	H37	1.093054
C15	H38	1.089963
C15	H36	1.093330
C16	H39	1.092530
C16	H41	1.087868
C16	H40	1.094084
C17	C23	1.483024
C17	C18	1.333649
C17	C19	1.483057
C18	C24	1.485299
C18	C20	1.483462
C19	C21	1.529630
C19	H43	1.092909
C19	H42	1.095271
C20	H44	1.094972
C20	H45	1.092836
C20	C22	1.530180
C21	H47	1.093581
C21	H46	1.090571
C21	C22	1.529080
C22	H48	1.090711
C22	H49	1.093794

Solvation input


CPCM Dielectric	-0.03093821Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87808066	Eh
Nuclear Repulsion	2120.85076291	Eh
Electronic Energy	-3215.72884356	Eh
One Electron Energy	-5704.05007784	Eh
Two Electron Energy	2488.32123428	Eh
Potential Energy	-2184.91953933	Eh
Kinetic Energy	1090.04145867	Eh
Virial Ratio	2.00443710
Dispersion correction	-0.024267393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76299	-15.70412	-0.94113
y	-17.24104	15.37782	-1.86322
z	4.62428	-5.06055	-0.43627
μ [Debye]			5.42043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87808066	Eh
Final Single Point Energy	-1094.90234805
CPCM Dielectric	-0.03093821	Eh
Nuclear Repulsion	2120.85076291	Eh
Dispersion correction	-0.024267393	Eh

Report data

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