Tetramethrin_1R_CONF73_octanol

Title:	Tetramethrin_1R_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404153
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_CONF73_octanol
O	0.474157	1.840212	-1.041694
O	0.672408	1.329760	1.125395
O	-1.785065	0.252491	-2.491061
O	-2.334220	2.022083	1.660818
N	-1.786806	1.410260	-0.500602
C	3.703180	1.025330	0.371146
C	3.068492	-0.330078	0.422132
C	2.424636	0.767198	-0.408155
C	3.687104	1.871242	1.620706
C	4.943598	1.238779	-0.462564
C	3.637337	-1.506070	-0.263903
C	1.127120	1.323253	0.008010
C	3.801866	-2.727978	0.254004
C	-0.812567	2.401102	-0.828519
C	4.396735	-3.832285	-0.567778
C	3.438581	-3.124693	1.652251
C	-3.130423	-0.457921	-0.604697
C	-3.286678	0.064194	0.612165
C	-3.804610	-1.683050	-1.100050
C	-4.181198	-0.473945	1.665546
C	-4.417348	-2.439070	0.080660
C	-5.133974	-1.501198	1.051435
C	-2.174733	0.390256	-1.359739
C	-2.434548	1.275065	0.723448
H	2.548603	-0.533444	1.352231
H	2.555901	0.692417	-1.482042
H	4.611948	1.709378	2.178280
H	2.862007	1.638173	2.289657
H	3.634659	2.934431	1.376280
H	4.921416	0.700968	-1.409631
H	5.831357	0.912673	0.083448
H	5.068777	2.298670	-0.692802
H	3.948469	-1.351829	-1.293184
H	-1.065010	2.882034	-1.770790
H	-0.800383	3.154802	-0.041277
H	5.308894	-4.219339	-0.105385
H	4.644599	-3.508338	-1.578726
H	3.708899	-4.678777	-0.645621
H	2.737478	-3.963480	1.644271
H	2.990276	-2.325682	2.239475
H	4.323792	-3.471019	2.192405
H	-4.576243	-1.403928	-1.825102
H	-3.096805	-2.313998	-1.643032
H	-3.575398	-0.928713	2.456056
H	-4.736431	0.337063	2.143076
H	-5.111783	-3.194196	-0.290577
H	-3.626641	-2.975999	0.612572
H	-5.610690	-2.077495	1.845635
H	-5.934716	-0.976674	0.522128

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	1.339957
O1	C14	1.419753
O2	C12	1.206381
O3	C23	1.204454
O4	C24	1.202815
N5	C24	1.391455
N5	C23	1.388889
N5	C14	1.427739
C6	C7	1.497518
C6	C9	1.509048
C6	C8	1.519413
C6	C10	1.509725
C7	C8	1.519191
C7	H25	1.084770
C7	C11	1.475529
C8	C12	1.471713
C8	H26	1.084461
C9	H27	1.091982
C9	H29	1.092184
C9	H28	1.087475
C10	H31	1.092058
C10	H30	1.089343
C10	H32	1.091810
C11	C13	1.337295
C11	H33	1.086284
C13	C16	1.498150
C13	C15	1.499563
C14	H34	1.087611
C14	H35	1.089937
C15	H37	1.090135
C15	H36	1.093459
C15	H38	1.093493
C16	H40	1.088222
C16	H41	1.093301
C16	H39	1.093240
C17	C18	1.333331
C17	C19	1.483524
C17	C23	1.484195
C18	C24	1.484829
C18	C20	1.483028
C19	H43	1.092663
C19	C21	1.530062
C19	H42	1.095001
C20	H44	1.094858
C20	C22	1.529759
C20	H45	1.092727
C21	H46	1.090996
C21	C22	1.528254
C21	H47	1.093819
C22	H49	1.093837
C22	H48	1.090931

Solvation input


CPCM Dielectric	-0.03308384Eh
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	-1094.88029220	Eh
Nuclear Repulsion	2099.74289321	Eh
Electronic Energy	-3194.62318542	Eh
One Electron Energy	-5662.13843562	Eh
Two Electron Energy	2467.51525020	Eh
Potential Energy	-2184.92292088	Eh
Kinetic Energy	1090.04262868	Eh
Virial Ratio	2.00443805
Dispersion correction	-0.022555869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.64869	-19.97975	-0.33106
y	-18.82182	17.61208	-1.20974
z	5.95793	-6.24333	-0.28540
μ [Debye]			3.26947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8802922	Eh
Final Single Point Energy	-1094.90284807
CPCM Dielectric	-0.03308384	Eh
Nuclear Repulsion	2099.74289321	Eh
Dispersion correction	-0.022555869	Eh

Report data

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