Cypermethrin_CONF415_octanol

Title:	Cypermethrin_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456859
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_CONF415_octanol
Cl	1.430942	-4.179471	1.371302
Cl	0.363851	-6.280650	3.041501
O	-0.212853	-0.440394	0.246154
O	-0.215442	-1.822541	-1.505179
O	0.883140	5.356894	-0.386504
N	3.021809	-0.553217	-0.698998
C	-2.625933	-3.124853	0.127769
C	-1.382482	-3.939013	0.200729
C	-1.313072	-2.463375	0.528559
C	-3.239587	-2.848282	-1.221362
C	-3.640794	-3.246205	1.237395
C	-1.137118	-4.929223	1.272505
C	-0.547104	-1.588098	-0.371105
C	0.054972	-5.106065	1.824138
C	0.616947	0.458881	-0.467690
C	0.698978	1.758771	0.296923
C	1.960305	-0.123865	-0.606604
C	0.724589	2.942934	-0.427799
C	0.786367	1.770446	1.683070
C	0.819443	4.154066	0.247110
C	0.886244	2.987662	2.340148
C	0.897974	4.179381	1.633593
C	0.345696	5.522080	-1.636784
C	1.134625	6.140588	-2.594327
C	-0.960830	5.146967	-1.923504
C	0.608760	6.383425	-3.856012
C	-1.468220	5.382572	-3.192679
C	-0.688820	5.999873	-4.162702
H	-0.943706	-4.202770	-0.758621
H	-1.241455	-2.200470	1.577880
H	-3.753606	-1.885230	-1.223886
H	-3.979701	-3.617265	-1.452441
H	-2.512532	-2.844831	-2.031412
H	-3.181043	-3.406414	2.213428
H	-4.317315	-4.081805	1.046230
H	-4.245967	-2.340552	1.304159
H	-1.953435	-5.560466	1.605238
H	0.229222	0.644408	-1.473806
H	0.671241	2.909420	-1.509157
H	0.778185	0.850313	2.252121
H	0.950192	3.010729	3.420067
H	0.971153	5.127217	2.152185
H	2.148641	6.433464	-2.352605
H	-1.579668	4.677639	-1.168661
H	1.223388	6.868838	-4.602987
H	-2.484236	5.086553	-3.419668
H	-1.092519	6.183898	-5.149628

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	1.719573
Cl2	C14	1.719601
O3	C15	1.416629
O3	C13	1.345346
O4	C13	1.204611
O5	C20	1.360999
O5	C23	1.370888
N6	C17	1.148769
C7	C9	1.523742
C7	C8	1.488069
C7	C10	1.507719
C7	C11	1.508622
C8	C9	1.513208
C8	C12	1.479670
C8	H29	1.087403
C9	C13	1.470446
C9	H30	1.084123
C10	H32	1.092017
C10	H33	1.088486
C10	H31	1.091646
C11	H34	1.090724
C11	H35	1.091995
C11	H36	1.091283
C12	H37	1.084229
C12	C14	1.325387
C15	C16	1.510323
C15	H38	1.094084
C15	C17	1.470884
C16	C18	1.388568
C16	C19	1.388948
C18	C20	1.389727
C18	H39	1.083192
C19	H40	1.081911
C19	C21	1.386846
C20	C22	1.388936
C21	C22	1.385479
C21	H41	1.082057
C22	H42	1.082906
C23	C24	1.386308
C23	C25	1.389219
C24	H43	1.082790
C24	C26	1.388291
C25	C27	1.386997
C25	H44	1.083059
C26	H45	1.082296
C26	C28	1.387402
C27	H46	1.082331
C27	C28	1.389053
C28	H47	1.082063

Solvation input


CPCM Dielectric	-0.03231991Eh
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	-2050.68459059	Eh
Nuclear Repulsion	2702.07127802	Eh
Electronic Energy	-4752.75586861	Eh
One Electron Energy	-8179.88318466	Eh
Two Electron Energy	3427.12731605	Eh
Potential Energy	-4095.15519413	Eh
Kinetic Energy	2044.47060353	Eh
Virial Ratio	2.00303941
Dispersion correction	-0.023525810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15974	22.00679	-3.15295
y	25.43650	-24.57493	0.86157
z	-14.99505	15.33556	0.34051
μ [Debye]			8.35295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68459059	Eh
Final Single Point Energy	-2050.70811641
CPCM Dielectric	-0.03231991	Eh
Nuclear Repulsion	2702.07127802	Eh
Dispersion correction	-0.023525810	Eh

Report data

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