Cypermethrin_theta_CONF53_gas

Title:	Cypermethrin_theta_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF53_gas
Cl	3.138825	-4.066327	1.855220
Cl	3.840678	-5.547672	-0.521745
O	-1.841333	-0.907861	-1.350600
O	-1.418978	-1.471934	0.771739
O	-1.447884	4.144332	-0.625420
N	-4.516572	-0.126340	-3.128890
C	1.518649	-1.002622	-0.385940
C	1.265559	-2.434466	-0.005872
C	0.282966	-1.723250	-0.896815
C	1.401662	0.050707	0.687016
C	2.579034	-0.690655	-1.413873
C	2.083648	-3.530989	-0.552780
C	-1.052963	-1.380664	-0.366231
C	2.907946	-4.280632	0.167961
C	-3.112669	-0.420350	-0.945408
C	-3.010770	0.892996	-0.205438
C	-3.885064	-0.262057	-2.179629
C	-2.258106	1.929428	-0.745604
C	-3.652947	1.057957	1.010237
C	-2.161058	3.127612	-0.060777
C	-3.558294	2.268462	1.681912
C	-2.813212	3.307439	1.153061
C	-0.294750	4.566065	-0.032880
C	0.224998	5.769854	-0.494588
C	0.368821	3.849697	0.955859
C	1.409806	6.252043	0.033497
C	1.555160	4.350066	1.476535
C	2.082514	5.547725	1.023348
H	0.926826	-2.576583	1.014991
H	0.297686	-1.961982	-1.955203
H	0.671012	-0.200101	1.453013
H	1.126652	1.014472	0.253689
H	2.367151	0.175990	1.179853
H	2.619266	-1.421783	-2.220674
H	3.564610	-0.663951	-0.946596
H	2.397306	0.286273	-1.863705
H	2.023081	-3.749861	-1.611907
H	-3.626708	-1.155790	-0.317184
H	-1.749177	1.818000	-1.695447
H	-4.219689	0.242251	1.439807
H	-4.063410	2.399851	2.629126
H	-2.733626	4.252653	1.674501
H	-0.302570	6.315948	-1.265587
H	-0.024540	2.912134	1.325798
H	1.808634	7.189627	-0.330651
H	2.067945	3.787586	2.245852
H	3.006595	5.929708	1.435131

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	1.716413
Cl2	C14	1.717869
O3	C13	1.346868
O3	C15	1.420614
O4	C13	1.198863
O5	C23	1.363334
O5	C20	1.364243
N6	C17	1.148180
C7	C8	1.502892
C7	C11	1.509432
C7	C10	1.508119
C7	C9	1.518950
C8	H29	1.084942
C8	C12	1.473343
C8	C9	1.505024
C9	H30	1.085078
C9	C13	1.477698
C10	H31	1.087890
C10	H32	1.091900
C10	H33	1.091216
C11	H35	1.091064
C11	H34	1.089539
C11	H36	1.090762
C12	H37	1.083200
C12	C14	1.326989
C15	C17	1.464566
C15	H38	1.095342
C15	C16	1.510899
C16	C19	1.384727
C16	C18	1.390134
C18	H39	1.083341
C18	C20	1.383492
C19	H40	1.082175
C19	C21	1.387598
C20	C22	1.389621
C21	C22	1.383584
C21	H41	1.081490
C22	H42	1.082434
C23	C24	1.390115
C23	C25	1.389645
C24	H43	1.082121
C24	C26	1.383889
C25	C27	1.388839
C25	H44	1.081948
C26	H45	1.082003
C26	C28	1.388670
C27	C28	1.384871
C27	H46	1.082211
C28	H47	1.081389

Total SCF energy

	Value	Units
Total Energy	-2050.65941543	Eh
Nuclear Repulsion	2758.86348601	Eh
Electronic Energy	-4809.52290144	Eh
One Electron Energy	-8292.64994608	Eh
Two Electron Energy	3483.12704464	Eh
Potential Energy	-4095.19604359	Eh
Kinetic Energy	2044.53662816	Eh
Virial Ratio	2.00299471
Dispersion correction	-0.025621899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.32617	5.18592	0.85975
y	34.62986	-33.99869	0.63117
z	0.99835	-0.11572	0.88263
μ [Debye]			3.51889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65941543	Eh
Final Single Point Energy	-2050.68503733
Nuclear Repulsion	2758.86348601	Eh
Dispersion correction	-0.025621899	Eh

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