Tetramethrin_1R_CONF60_octanol

Title:	Tetramethrin_1R_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464066
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_CONF60_octanol
O	0.297601	1.383094	0.092840
O	1.494286	1.189229	-1.794250
O	-3.011556	2.789224	1.169128
O	-1.538088	-0.556569	-1.526733
N	-1.981145	1.342627	-0.304432
C	2.608080	-1.304359	-0.231312
C	3.624622	-0.204263	-0.260071
C	2.224565	0.104492	0.206449
C	2.104297	-1.872072	-1.534860
C	2.681888	-2.330345	0.871533
C	4.744080	-0.140308	0.714073
C	1.337351	0.934864	-0.625975
C	5.971891	-0.618375	0.495109
C	-0.769530	2.046521	-0.571082
C	7.047468	-0.507380	1.531926
C	6.377840	-1.302442	-0.773956
C	-3.993495	0.656472	0.576384
C	-3.559484	-0.330140	-0.209230
C	-5.277728	0.652641	1.318784
C	-4.270200	-1.609451	-0.445971
C	-6.167778	-0.472527	0.787216
C	-5.386344	-1.769498	0.587919
C	-2.985789	1.747678	0.565997
C	-2.253561	0.070527	-0.787327
H	3.851471	0.163194	-1.257193
H	2.082211	0.220828	1.275798
H	2.703113	-2.744370	-1.806120
H	2.164393	-1.170036	-2.363547
H	1.067294	-2.203653	-1.447823
H	3.394254	-3.116900	0.611876
H	1.709639	-2.803607	1.023341
H	2.994981	-1.903476	1.824111
H	4.537016	0.328731	1.671942
H	-0.594635	2.104640	-1.643581
H	-0.856626	3.055061	-0.171193
H	6.698945	-0.007796	2.436020
H	7.907610	0.049501	1.150343
H	7.421799	-1.494828	1.815472
H	5.574567	-1.365980	-1.506617
H	6.718810	-2.320836	-0.568571
H	7.219976	-0.786837	-1.243238
H	-5.079448	0.519585	2.387259
H	-5.774080	1.621458	1.224236
H	-4.677081	-1.615312	-1.462426
H	-3.569944	-2.447038	-0.398965
H	-6.999104	-0.636262	1.474372
H	-6.606501	-0.163761	-0.165977
H	-6.059382	-2.570225	0.278176
H	-4.950349	-2.078930	1.542080

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	1.341151
O1	C14	1.421160
O2	C12	1.205901
O3	C23	1.203848
O4	C24	1.204937
N5	C24	1.387673
N5	C23	1.389612
N5	C14	1.426387
C6	C10	1.508099
C6	C9	1.508421
C6	C7	1.498131
C6	C8	1.524329
C7	C11	1.485339
C7	H25	1.086617
C7	C8	1.507690
C8	C12	1.472955
C8	H26	1.085037
C9	H28	1.087745
C9	H27	1.092276
C9	H29	1.092198
C10	H32	1.089793
C10	H31	1.091921
C10	H30	1.092500
C11	H33	1.086456
C11	C13	1.335670
C13	C15	1.498057
C13	C16	1.497754
C14	H34	1.088219
C14	H35	1.088416
C15	H36	1.090155
C15	H37	1.093420
C15	H38	1.093424
C16	H41	1.093283
C16	H39	1.089071
C16	H40	1.093421
C17	C23	1.485365
C17	C19	1.483384
C17	C18	1.333776
C18	C24	1.483295
C18	C20	1.482498
C19	H42	1.094832
C19	H43	1.092662
C19	C21	1.529953
C20	H44	1.094882
C20	H45	1.092758
C20	C22	1.529811
C21	H47	1.093797
C21	H46	1.090915
C21	C22	1.527250
C22	H48	1.090910
C22	H49	1.093738

Solvation input


CPCM Dielectric	-0.03032543Eh
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	-1094.87861260	Eh
Nuclear Repulsion	2066.77923767	Eh
Electronic Energy	-3161.65785027	Eh
One Electron Energy	-5595.93907220	Eh
Two Electron Energy	2434.28122193	Eh
Potential Energy	-2184.92375838	Eh
Kinetic Energy	1090.04514578	Eh
Virial Ratio	2.00443419
Dispersion correction	-0.023215943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68422	-20.86263	-1.17842
y	-19.90348	18.54315	-1.36033
z	4.77543	-3.71955	1.05589
μ [Debye]			5.30381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8786126	Eh
Final Single Point Energy	-1094.90182855
CPCM Dielectric	-0.03032543	Eh
Nuclear Repulsion	2066.77923767	Eh
Dispersion correction	-0.023215943	Eh

Report data

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