Cypermethrin_theta_CONF301_gas

Title:	Cypermethrin_theta_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457576
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_theta_CONF301_gas
Cl	1.582493	-3.569946	-2.610918
Cl	3.626222	-5.464871	-1.862951
O	-0.371025	-0.477708	-0.731083
O	-1.784342	-2.161994	-0.314299
O	-1.477927	3.861906	2.198985
N	-0.496017	1.954650	-2.986046
C	0.523572	-3.124996	1.571709
C	0.542897	-3.889338	0.290671
C	0.530426	-2.380761	0.244132
C	-0.716369	-3.166934	2.430758
C	1.801178	-3.018297	2.370302
C	1.740715	-4.633380	-0.156435
C	-0.673294	-1.706544	-0.277560
C	2.247503	-4.562519	-1.380082
C	-1.460966	0.310365	-1.199800
C	-2.118904	1.056152	-0.065140
C	-0.901105	1.225694	-2.196434
C	-1.468679	2.139280	0.513464
C	-3.343723	0.625555	0.422961
C	-2.063655	2.807535	1.573875
C	-3.920828	1.292530	1.493663
C	-3.291969	2.383012	2.067601
C	-0.672245	4.711205	1.488552
C	0.551980	5.051053	2.041847
C	-1.080302	5.258736	0.278749
C	1.373076	5.951491	1.379009
C	-0.244799	6.146851	-0.378844
C	0.982481	6.497162	0.165858
H	-0.403364	-4.348860	0.014706
H	1.464878	-1.890844	-0.002736
H	-0.819780	-2.246139	3.006868
H	-0.640167	-3.992602	3.140206
H	-1.628048	-3.307113	1.856405
H	2.688981	-2.973469	1.739348
H	1.909690	-3.876425	3.036322
H	1.789976	-2.120732	2.989673
H	2.222464	-5.304018	0.545713
H	-2.199171	-0.319949	-1.704863
H	-0.510177	2.468416	0.129752
H	-3.837138	-0.228500	-0.020373
H	-4.876083	0.964320	1.880533
H	-3.743829	2.913580	2.895265
H	0.851406	4.615752	2.986064
H	-2.039009	4.994469	-0.148674
H	2.327881	6.218556	1.812099
H	-0.559179	6.568429	-1.324151
H	1.628873	7.191784	-0.352844

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	1.715342
Cl2	C14	1.717052
O3	C15	1.424334
O3	C13	1.344280
O4	C13	1.201338
O5	C23	1.369360
O5	C20	1.358506
N6	C17	1.148460
C7	C9	1.521970
C7	C8	1.491861
C7	C11	1.510435
C7	C10	1.509032
C8	C9	1.509346
C8	C12	1.479280
C8	H29	1.087533
C9	H30	1.083588
C9	C13	1.475016
C10	H31	1.091082
C10	H32	1.091261
C10	H33	1.086596
C11	H35	1.091669
C11	H34	1.090095
C11	H36	1.090582
C12	C14	1.326336
C12	H37	1.083905
C15	C16	1.508819
C15	H38	1.094226
C15	C17	1.464429
C16	C18	1.389511
C16	C19	1.387025
C18	H39	1.083647
C18	C20	1.387455
C19	H40	1.081394
C19	C21	1.387195
C20	C22	1.390230
C21	C22	1.383481
C21	H41	1.081620
C22	H42	1.081992
C23	C25	1.389217
C23	C24	1.385770
C24	C26	1.387206
C24	H43	1.081984
C25	H44	1.082426
C25	C27	1.385367
C26	C28	1.386383
C26	H45	1.081916
C27	C28	1.387672
C27	H46	1.081743
C28	H47	1.081376

Total SCF energy

	Value	Units
Total Energy	-2050.66017235	Eh
Nuclear Repulsion	2748.19399121	Eh
Electronic Energy	-4798.85416356	Eh
One Electron Energy	-8272.02990453	Eh
Two Electron Energy	3473.17574097	Eh
Potential Energy	-4095.20307486	Eh
Kinetic Energy	2044.54290251	Eh
Virial Ratio	2.00299200
Dispersion correction	-0.024418396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.04323	11.90917	-0.13406
y	18.61654	-19.05990	-0.44336
z	27.35179	-25.78875	1.56304
μ [Debye]			4.14372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66017235	Eh
Final Single Point Energy	-2050.68459075
Nuclear Repulsion	2748.19399121	Eh
Dispersion correction	-0.024418396	Eh

Report data

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