Tetramethrin_1R_CONF184_octanol

Title:	Tetramethrin_1R_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464050
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_CONF184_octanol
O	0.618772	1.064318	-1.121179
O	1.730587	2.983915	-0.824109
O	-2.288984	-0.508892	-2.292152
O	-1.495868	2.381315	1.119513
N	-1.671342	1.161216	-0.825911
C	2.553857	0.127468	1.132719
C	2.824810	-0.536856	-0.186062
C	2.747114	0.974359	-0.115029
C	1.184700	-0.032412	1.749444
C	3.652037	0.217158	2.164350
C	4.122496	-1.168783	-0.502124
C	1.665684	1.783736	-0.708996
C	4.311897	-2.396802	-0.996330
C	-0.574136	1.725415	-1.533969
C	5.695635	-2.903746	-1.275625
C	3.219722	-3.371045	-1.316087
C	-3.297752	-0.299420	-0.101970
C	-3.062333	0.544143	0.904354
C	-4.288698	-1.402675	-0.075667
C	-3.758286	0.525870	2.214140
C	-4.726936	-1.658220	1.367432
C	-5.004391	-0.356312	2.118033
C	-2.397099	0.045815	-1.229659
C	-2.000668	1.491642	0.484535
H	1.954782	-1.015519	-0.620425
H	3.695502	1.500416	-0.147189
H	0.882612	0.870028	2.284554
H	1.207723	-0.847931	2.475495
H	0.411304	-0.275489	1.023711
H	3.725807	-0.717058	2.725524
H	3.440255	1.014703	2.879314
H	4.630178	0.419765	1.729917
H	5.004366	-0.563538	-0.311484
H	-0.710761	1.559969	-2.600937
H	-0.524980	2.795553	-1.344157
H	6.461909	-2.165083	-1.039471
H	5.808683	-3.180643	-2.327544
H	5.908692	-3.806212	-0.696071
H	2.222044	-3.018410	-1.060412
H	3.381450	-4.312485	-0.783811
H	3.221036	-3.618411	-2.381462
H	-5.146892	-1.130421	-0.698803
H	-3.867056	-2.305625	-0.523543
H	-3.072349	0.148221	2.979706
H	-4.020339	1.541097	2.521387
H	-5.615919	-2.290581	1.372709
H	-3.942907	-2.216447	1.887312
H	-5.376551	-0.573008	3.120378
H	-5.796094	0.195835	1.603383

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	1.424947
O1	C12	1.335471
O2	C12	1.207432
O3	C23	1.203445
O4	C24	1.203968
N5	C24	1.391009
N5	C14	1.422508
N5	C23	1.390631
C6	C8	1.520345
C6	C9	1.510133
C6	C10	1.509406
C6	C7	1.501308
C7	C8	1.514877
C7	H25	1.083853
C7	C11	1.477571
C8	C12	1.475594
C8	H26	1.084993
C9	H27	1.091787
C9	H28	1.092132
C9	H29	1.088079
C10	H30	1.092299
C10	H31	1.091835
C10	H32	1.089285
C11	C13	1.337215
C11	H33	1.086444
C13	C15	1.499910
C13	C16	1.498079
C14	H35	1.087952
C14	H34	1.088329
C15	H36	1.090214
C15	H37	1.093611
C15	H38	1.093490
C16	H39	1.088615
C16	H41	1.093716
C16	H40	1.093519
C17	C23	1.483929
C17	C19	1.483185
C17	C18	1.334057
C18	C24	1.483622
C18	C20	1.483315
C19	H42	1.094951
C19	H43	1.092563
C19	C21	1.529670
C20	H44	1.095089
C20	H45	1.092592
C20	C22	1.529791
C21	C22	1.528184
C21	H47	1.093889
C21	H46	1.090962
C22	H48	1.090943
C22	H49	1.093858

Solvation input


CPCM Dielectric	-0.03261131Eh
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	-1094.87835100	Eh
Nuclear Repulsion	2119.55123810	Eh
Electronic Energy	-3214.42958910	Eh
One Electron Energy	-5700.73825641	Eh
Two Electron Energy	2486.30866731	Eh
Potential Energy	-2184.90898641	Eh
Kinetic Energy	1090.03063540	Eh
Virial Ratio	2.00444732
Dispersion correction	-0.024225254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.84760	-14.19991	-1.35231
y	-21.13818	19.04662	-2.09157
z	11.27990	-10.17411	1.10579
μ [Debye]			6.92664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.878351	Eh
Final Single Point Energy	-1094.90257626
CPCM Dielectric	-0.03261131	Eh
Nuclear Repulsion	2119.5512381	Eh
Dispersion correction	-0.024225254	Eh

Report data

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