Cypermethrin_CONF91_water

Title:	Cypermethrin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457007
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_CONF91_water
Cl	-1.264196	-6.026692	-1.089269
Cl	-2.686861	-6.683043	1.332472
O	1.221447	-0.631563	1.494201
O	1.354963	-1.639094	-0.495405
O	-0.249542	3.728049	-0.534730
N	3.225716	1.085945	3.466696
C	-1.778530	-1.744663	-0.006261
C	-1.160899	-3.110441	0.092897
C	-0.573848	-1.966673	0.891409
C	-1.635180	-1.000127	-1.310129
C	-3.080724	-1.455411	0.698908
C	-1.815105	-4.203916	0.822061
C	0.746035	-1.432248	0.523648
C	-1.903801	-5.460308	0.405397
C	2.422137	0.068578	1.197557
C	2.208358	1.169766	0.183764
C	2.860282	0.630592	2.475772
C	1.092117	1.990871	0.286985
C	3.133290	1.360194	-0.831330
C	0.900851	2.996904	-0.647075
C	2.932995	2.380198	-1.751587
C	1.817970	3.198609	-1.673187
C	-0.241087	5.069979	-0.832021
C	0.769591	5.912973	-0.387233
C	-1.321886	5.568455	-1.543712
C	0.692385	7.268571	-0.672248
C	-1.391420	6.928801	-1.810758
C	-0.384459	7.782757	-1.383134
H	-0.580702	-3.404862	-0.774276
H	-0.790660	-1.947713	1.953400
H	-0.762263	-1.299976	-1.886041
H	-1.575683	0.076329	-1.136965
H	-2.513416	-1.187100	-1.930324
H	-3.209114	-0.378788	0.820230
H	-3.141263	-1.904922	1.688732
H	-3.920706	-1.824861	0.107897
H	-2.259573	-3.976157	1.783628
H	3.207702	-0.613479	0.855927
H	0.367376	1.856351	1.081110
H	3.999261	0.715711	-0.909482
H	3.644999	2.531218	-2.551650
H	1.665899	3.976898	-2.409785
H	1.606864	5.524803	0.179139
H	-2.103416	4.899151	-1.880069
H	1.479502	7.926410	-0.327876
H	-2.236115	7.317814	-2.363919
H	-0.438513	8.841194	-1.599515

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	1.721602
Cl2	C14	1.722711
O3	C15	1.421215
O3	C13	1.345023
O4	C13	1.205009
O5	C20	1.367698
O5	C23	1.374492
N6	C17	1.150139
C7	C10	1.508295
C7	C11	1.508854
C7	C8	1.502215
C7	C9	1.518670
C8	C12	1.468112
C8	H29	1.084113
C8	C9	1.513425
C9	H30	1.084063
C9	C13	1.470697
C10	H32	1.091917
C10	H31	1.087919
C10	H33	1.091283
C11	H34	1.091018
C11	H36	1.091493
C11	H35	1.088796
C12	H37	1.083530
C12	C14	1.326649
C15	H38	1.095000
C15	C17	1.463443
C15	C16	1.511983
C16	C18	1.389555
C16	C19	1.386426
C18	C20	1.386057
C18	H39	1.083503
C19	H40	1.082299
C19	C21	1.388308
C20	C22	1.390934
C21	C22	1.385361
C21	H41	1.081600
C22	H42	1.082329
C23	C24	1.389225
C23	C25	1.386762
C24	C26	1.387386
C24	H43	1.082811
C25	H44	1.082540
C25	C27	1.388053
C26	C28	1.389007
C26	H45	1.082080
C27	C28	1.387831
C27	H46	1.082048
C28	H47	1.081680

Solvation input


CPCM Dielectric	-0.03715800Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67297824	Eh
Nuclear Repulsion	2689.11798620	Eh
Electronic Energy	-4739.79096444	Eh
One Electron Energy	-8153.67536192	Eh
Two Electron Energy	3413.88439748	Eh
Potential Energy	-4095.12333952	Eh
Kinetic Energy	2044.45036128	Eh
Virial Ratio	2.00304366
Dispersion correction	-0.023779947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23464	0.44218	-0.79246
y	42.57153	-41.34840	1.22313
z	-8.73087	7.58911	-1.14176
μ [Debye]			4.70588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67297824	Eh
Final Single Point Energy	-2050.69675819
CPCM Dielectric	-0.037158	Eh
Nuclear Repulsion	2689.1179862	Eh
Dispersion correction	-0.023779947	Eh

Report data

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