Cypermethrin_CONF46_octanol

Title:	Cypermethrin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456868
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF46_octanol
Cl	-3.132882	-0.872928	2.006498
Cl	-4.989408	-0.696715	-0.196507
O	1.726247	-1.322452	0.021166
O	1.978615	-1.540175	-2.186949
O	1.216114	3.667482	-0.535399
N	3.785374	-1.534042	2.575246
C	-0.584119	-3.303209	-0.326509
C	-1.094153	-1.903850	-0.125453
C	-0.083662	-2.181522	-1.219724
C	0.287053	-3.908636	0.747008
C	-1.471159	-4.322304	-1.000747
C	-2.463745	-1.530815	-0.516444
C	1.293920	-1.658597	-1.204434
C	-3.393572	-1.089027	0.320024
C	3.057612	-0.867568	0.154842
C	3.201620	0.629820	-0.039901
C	3.451576	-1.236931	1.517491
C	2.082090	1.436654	-0.183967
C	4.478851	1.173412	-0.056459
C	2.253114	2.805255	-0.359385
C	4.630112	2.542795	-0.216068
C	3.525961	3.363951	-0.369654
C	-0.073879	3.193722	-0.474105
C	-0.684316	3.010911	0.757952
C	-0.753305	2.943732	-1.655648
C	-2.000104	2.573390	0.801478
C	-2.071601	2.511571	-1.599502
C	-2.696243	2.324716	-0.374400
H	-0.710697	-1.403633	0.756616
H	-0.477435	-2.209238	-2.229724
H	-0.333304	-4.511901	1.412375
H	0.796571	-3.174307	1.366221
H	1.039252	-4.570831	0.313710
H	-2.185854	-4.737818	-0.287649
H	-0.870145	-5.148146	-1.385543
H	-2.034632	-3.911062	-1.837539
H	-2.746496	-1.637817	-1.557136
H	3.728219	-1.393897	-0.533441
H	1.088350	1.011082	-0.161759
H	5.348770	0.537822	0.056189
H	5.621431	2.976496	-0.224990
H	3.645667	4.432042	-0.500943
H	-0.138017	3.211488	1.671549
H	-0.259068	3.092852	-2.607738
H	-2.483473	2.431698	1.759111
H	-2.610594	2.321123	-2.518755
H	-3.725268	1.993895	-0.335409

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.720132
Cl2	C14	1.722616
O3	C15	1.413266
O3	C13	1.342384
O4	C13	1.203398
O5	C20	1.360068
O5	C23	1.375604
N6	C17	1.148278
C7	C8	1.502918
C7	C11	1.509964
C7	C9	1.518707
C7	C10	1.509278
C8	C12	1.472349
C8	H29	1.084113
C8	C9	1.515131
C9	C13	1.473573
C9	H30	1.084401
C10	H33	1.091812
C10	H32	1.087324
C10	H31	1.091552
C11	H35	1.091467
C11	H36	1.089423
C11	H34	1.091764
C12	C14	1.326436
C12	H37	1.083715
C15	C17	1.465759
C15	H38	1.095659
C15	C16	1.516850
C16	C19	1.388195
C16	C18	1.387474
C18	H39	1.081260
C18	C20	1.390356
C19	H40	1.083247
C19	C21	1.386926
C20	C22	1.390103
C21	H41	1.082076
C21	C22	1.384570
C22	H42	1.082767
C23	C25	1.385698
C23	C24	1.387090
C24	H43	1.083205
C24	C26	1.387306
C25	C27	1.388460
C25	H44	1.083043
C26	H45	1.082027
C26	C28	1.388934
C27	C28	1.387792
C27	H46	1.082502
C28	H47	1.081598

Solvation input


CPCM Dielectric	-0.03121148Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68343209	Eh
Nuclear Repulsion	2915.26107048	Eh
Electronic Energy	-4965.94450256	Eh
One Electron Energy	-8605.50568893	Eh
Two Electron Energy	3639.56118636	Eh
Potential Energy	-4095.14063043	Eh
Kinetic Energy	2044.45719834	Eh
Virial Ratio	2.00304542
Dispersion correction	-0.028686274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34933	-15.08346	-0.73413
y	-8.03309	7.47649	-0.55660
z	-8.32884	7.21509	-1.11375
μ [Debye]			3.67392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68343209	Eh
Final Single Point Energy	-2050.71211836
CPCM Dielectric	-0.03121148	Eh
Nuclear Repulsion	2915.26107048	Eh
Dispersion correction	-0.028686274	Eh

Report data

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