Cypermethrin_CONF51_water

Title:	Cypermethrin_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456975
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_CONF51_water
Cl	-4.101757	-0.824789	0.427148
Cl	-4.487830	-1.126618	-2.414616
O	2.401382	-1.531891	-0.299997
O	1.063629	-0.972603	1.403709
O	1.549698	3.739110	0.222046
N	3.972555	-0.968734	2.762448
C	-0.646564	-3.344444	0.228827
C	-1.258043	-2.012035	-0.091290
C	0.200672	-2.261501	-0.416310
C	-0.462311	-3.706188	1.681114
C	-0.960849	-4.534108	-0.644758
C	-2.207476	-1.835781	-1.199610
C	1.222389	-1.521554	0.341879
C	-3.428762	-1.333670	-1.073716
C	3.505031	-0.782688	0.199566
C	3.468180	0.658631	-0.252278
C	3.690877	-0.899444	1.649368
C	2.537301	1.551724	0.264441
C	4.362525	1.075143	-1.231176
C	2.472493	2.840152	-0.243187
C	4.317705	2.382832	-1.693126
C	3.365104	3.268810	-1.215402
C	0.280117	3.281881	0.499025
C	-0.322754	3.726668	1.664901
C	-0.393930	2.436243	-0.374460
C	-1.617680	3.319327	1.958409
C	-1.681248	2.026853	-0.061677
C	-2.298196	2.463599	1.104135
H	-1.428278	-1.378198	0.772206
H	0.445320	-2.434752	-1.458103
H	-0.361383	-2.841527	2.332735
H	0.417342	-4.338242	1.814300
H	-1.329621	-4.272063	2.024407
H	-1.020582	-4.281250	-1.702441
H	-1.913634	-4.977147	-0.350523
H	-0.190332	-5.297963	-0.531481
H	-1.895770	-2.134553	-2.193472
H	4.377862	-1.265426	-0.245313
H	1.860619	1.253651	1.052633
H	5.092663	0.383128	-1.630872
H	5.019007	2.710340	-2.448574
H	3.312660	4.281562	-1.593745
H	0.214579	4.385215	2.335154
H	0.073822	2.095949	-1.289757
H	-2.089128	3.667055	2.868066
H	-2.203886	1.368181	-0.743200
H	-3.303173	2.142315	1.341872

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	1.721765
Cl2	C14	1.721194
O3	C15	1.424398
O3	C13	1.342437
O4	C13	1.205834
O5	C20	1.369715
O5	C23	1.377538
N6	C17	1.150257
C7	C10	1.507961
C7	C8	1.500565
C7	C11	1.509048
C7	C9	1.518807
C8	H29	1.084599
C8	C12	1.469987
C8	C9	1.515164
C9	H30	1.084067
C9	C13	1.471828
C10	H31	1.087398
C10	H33	1.091005
C10	H32	1.091339
C11	H35	1.091172
C11	H34	1.089127
C11	H36	1.090872
C12	H37	1.083599
C12	C14	1.326463
C15	C16	1.510934
C15	C17	1.466321
C15	H38	1.092148
C16	C19	1.389812
C16	C18	1.389658
C18	C20	1.386338
C18	H39	1.080737
C19	C21	1.387608
C19	H40	1.082471
C20	C22	1.387697
C21	H41	1.081567
C21	C22	1.385866
C22	H42	1.082386
C23	C24	1.385841
C23	C25	1.390115
C24	C26	1.388851
C24	H43	1.082428
C25	H44	1.082756
C25	C27	1.386586
C26	H45	1.081968
C26	C28	1.387500
C27	H46	1.082346
C27	C28	1.389421
C28	H47	1.081536

Solvation input


CPCM Dielectric	-0.04012665Eh
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	-2050.66942943	Eh
Nuclear Repulsion	2887.05819795	Eh
Electronic Energy	-4937.72762738	Eh
One Electron Energy	-8550.08574459	Eh
Two Electron Energy	3612.35811722	Eh
Potential Energy	-4095.12654705	Eh
Kinetic Energy	2044.45711762	Eh
Virial Ratio	2.00303861
Dispersion correction	-0.027596677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15724	-15.81299	0.34425
y	-7.90513	6.68481	-1.22032
z	2.92687	-5.75862	-2.83175
μ [Debye]			7.88634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66942943	Eh
Final Single Point Energy	-2050.6970261
CPCM Dielectric	-0.04012665	Eh
Nuclear Repulsion	2887.05819795	Eh
Dispersion correction	-0.027596677	Eh

Report data

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