Tetramethrin_1R_CONF58_octanol

Title:	Tetramethrin_1R_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464064
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF58_octanol
O	0.217628	-0.027297	-1.411265
O	1.200037	-2.016174	-1.074673
O	-1.634149	-1.316173	0.774812
O	-3.066411	1.283517	-2.662985
N	-2.082408	-0.179811	-1.175491
C	2.651291	-0.344721	1.165353
C	3.584174	-0.615320	0.024369
C	2.229408	-0.017230	-0.262182
C	2.042400	-1.511499	1.902243
C	2.920039	0.843984	2.053528
C	4.803102	0.199150	-0.206788
C	1.196692	-0.817708	-0.943308
C	6.042888	-0.169158	0.126823
C	-0.960557	-0.621852	-1.937768
C	7.220661	0.711704	-0.160297
C	6.368856	-1.463753	0.805744
C	-3.536100	0.173241	0.574271
C	-3.955323	0.935465	-0.436670
C	-4.183752	0.086924	1.905281
C	-5.155193	1.807259	-0.407263
C	-5.181239	1.236569	2.062885
C	-6.019063	1.444190	0.802149
C	-2.317427	-0.553294	0.140312
C	-3.027630	0.753893	-1.582711
H	3.669779	-1.666456	-0.235993
H	2.204120	1.042621	-0.492808
H	2.667312	-1.764239	2.761567
H	1.956019	-2.408497	1.293021
H	1.048920	-1.265248	2.283312
H	3.314988	1.699582	1.505860
H	3.647284	0.583085	2.825911
H	2.005532	1.165122	2.556449
H	4.663831	1.166589	-0.681126
H	-0.898643	-1.708002	-1.921548
H	-1.085991	-0.290054	-2.966621
H	7.755769	0.964451	0.759103
H	6.930891	1.643018	-0.647298
H	7.942658	0.205630	-0.806981
H	6.889232	-1.280167	1.749454
H	7.046601	-2.065866	0.194673
H	5.491382	-2.068975	1.027441
H	-4.687147	-0.880872	1.999654
H	-3.430704	0.110854	2.696894
H	-4.840388	2.854886	-0.359635
H	-5.721474	1.706211	-1.336239
H	-5.831435	1.040628	2.916709
H	-4.636026	2.156943	2.290763
H	-6.760730	2.226501	0.969437
H	-6.575921	0.528324	0.583813

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	1.342498
O1	C14	1.420852
O2	C12	1.205649
O3	C23	1.204759
O4	C24	1.203743
N5	C14	1.426540
N5	C23	1.387826
N5	C24	1.389632
C6	C8	1.524169
C6	C9	1.508352
C6	C7	1.498446
C6	C10	1.508012
C7	C8	1.508381
C7	H25	1.086280
C7	C11	1.484109
C8	C12	1.473499
C8	H26	1.084948
C9	H28	1.087758
C9	H27	1.092168
C9	H29	1.092179
C10	H30	1.089942
C10	H32	1.091963
C10	H31	1.092488
C11	H33	1.086430
C11	C13	1.335671
C13	C16	1.497720
C13	C15	1.498501
C14	H34	1.088034
C14	H35	1.088284
C15	H36	1.093397
C15	H37	1.090175
C15	H38	1.093431
C16	H41	1.088763
C16	H40	1.093291
C16	H39	1.093199
C17	C19	1.482731
C17	C23	1.483690
C17	C18	1.333692
C18	C24	1.485595
C18	C20	1.483434
C19	H43	1.092843
C19	H42	1.094962
C19	C21	1.530197
C20	H44	1.094940
C20	H45	1.092649
C20	C22	1.529957
C21	H46	1.090946
C21	H47	1.093743
C21	C22	1.527911
C22	H49	1.093879
C22	H48	1.090901

Solvation input


CPCM Dielectric	-0.03058911Eh
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	-1094.87888213	Eh
Nuclear Repulsion	2065.75934558	Eh
Electronic Energy	-3160.63822771	Eh
One Electron Energy	-5593.92138730	Eh
Two Electron Energy	2433.28315959	Eh
Potential Energy	-2184.91809399	Eh
Kinetic Energy	1090.03921186	Eh
Virial Ratio	2.00443990
Dispersion correction	-0.023080884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.44120	-22.41120	-0.97000
y	3.93632	-2.68849	1.24783
z	17.70476	-16.40973	1.29503
μ [Debye]			5.19366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87888213	Eh
Final Single Point Energy	-1094.90196302
CPCM Dielectric	-0.03058911	Eh
Nuclear Repulsion	2065.75934558	Eh
Dispersion correction	-0.023080884	Eh

Report data

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