Tetramethrin_1R_CONF85_octanol

Title:	Tetramethrin_1R_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404148
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_CONF85_octanol
O	0.146789	-0.942964	-0.946984
O	1.238452	-2.206408	0.551441
O	-1.613639	-0.459932	1.647597
O	-3.148560	-0.727383	-2.618495
N	-2.132550	-0.889582	-0.553226
C	2.679628	0.565713	1.017155
C	3.592936	-0.398835	0.319126
C	2.203708	-0.162460	-0.231001
C	2.139906	0.187848	2.374622
C	2.907055	2.049826	0.866537
C	4.762135	0.044146	-0.467753
C	1.182970	-1.220828	-0.140568
C	6.017451	-0.399846	-0.345820
C	-1.030012	-1.736676	-0.866186
C	7.108974	0.138583	-1.221766
C	6.467441	-1.435463	0.638904
C	-3.492654	0.606796	0.548557
C	-3.950824	0.514474	-0.700513
C	-4.071132	1.464538	1.610852
C	-5.138869	1.228989	-1.228444
C	-5.048185	2.461914	0.985464
C	-5.945620	1.805197	-0.063223
C	-2.310860	-0.280173	0.681914
C	-3.076551	-0.417270	-1.457800
H	3.705449	-1.345029	0.837720
H	2.128868	0.459495	-1.116608
H	1.148085	0.615026	2.538351
H	2.798952	0.582805	3.150565
H	2.071216	-0.886997	2.527053
H	1.992929	2.600713	1.096815
H	3.214993	2.334208	-0.138876
H	3.679909	2.390438	1.558832
H	4.569734	0.806268	-1.217690
H	-0.931489	-2.518637	-0.116071
H	-1.205476	-2.197056	-1.836552
H	7.907343	0.587225	-0.624195
H	6.745852	0.894388	-1.918399
H	7.574317	-0.660259	-1.805742
H	6.936814	-2.278628	0.125104
H	5.667056	-1.830517	1.261364
H	7.228302	-1.022316	1.306537
H	-4.576731	0.835012	2.350177
H	-3.276358	1.983499	2.152165
H	-4.812424	2.024047	-1.907035
H	-5.751488	0.553663	-1.830821
H	-5.658058	2.915006	1.768205
H	-4.483007	3.274517	0.520238
H	-6.668240	2.528849	-0.442519
H	-6.522405	1.003306	0.405744

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	1.342083
O1	C14	1.421748
O2	C12	1.205538
O3	C23	1.204564
O4	C24	1.203565
N5	C23	1.388792
N5	C24	1.390133
N5	C14	1.425167
C6	C10	1.508973
C6	C9	1.508906
C6	C8	1.521391
C6	C7	1.500576
C7	C8	1.512768
C7	C11	1.477307
C7	H25	1.084842
C8	C12	1.473169
C8	H26	1.084771
C9	H28	1.091980
C9	H29	1.087771
C9	H27	1.092244
C10	H32	1.092059
C10	H30	1.091847
C10	H31	1.089291
C11	C13	1.337092
C11	H33	1.086395
C13	C15	1.499536
C13	C16	1.498224
C14	H35	1.088277
C14	H34	1.088045
C15	H37	1.090136
C15	H36	1.093510
C15	H38	1.093490
C16	H40	1.088182
C16	H41	1.093313
C16	H39	1.093265
C17	C18	1.333649
C17	C23	1.483622
C17	C19	1.482845
C18	C24	1.485255
C18	C20	1.483474
C19	H42	1.094776
C19	H43	1.092706
C19	C21	1.529870
C20	C22	1.529903
C20	H44	1.095066
C20	H45	1.092806
C21	H47	1.093702
C21	H46	1.090835
C21	C22	1.528532
C22	H48	1.090742
C22	H49	1.093453

Solvation input


CPCM Dielectric	-0.03097994Eh
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	-1094.87995200	Eh
Nuclear Repulsion	2064.09172666	Eh
Electronic Energy	-3158.97167867	Eh
One Electron Energy	-5590.51449847	Eh
Two Electron Energy	2431.54281980	Eh
Potential Energy	-2184.91883775	Eh
Kinetic Energy	1090.03888574	Eh
Virial Ratio	2.00444119
Dispersion correction	-0.022578300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.98489	-22.97695	-0.99205
y	13.29196	-11.50212	1.78984
z	7.59212	-7.50646	0.08566
μ [Debye]			5.20605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.879952	Eh
Final Single Point Energy	-1094.9025303
CPCM Dielectric	-0.03097994	Eh
Nuclear Repulsion	2064.09172666	Eh
Dispersion correction	-0.022578300	Eh

Report data

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