Cypermethrin_theta_CONF20_gas

Title:	Cypermethrin_theta_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457547
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_CONF20_gas
Cl	1.969568	-0.276511	-2.457541
Cl	4.564545	-0.593135	-1.237726
O	-1.706621	-1.501459	0.428050
O	-1.226660	-1.385511	2.614887
O	-0.859455	3.624014	0.286686
N	-4.834444	-2.308843	-0.309152
C	0.549658	-3.590492	0.296936
C	0.986453	-2.248715	-0.213638
C	0.359386	-2.366224	1.165898
C	-0.616633	-4.263779	-0.385975
C	1.581022	-4.581028	0.786774
C	2.395063	-1.851788	-0.313161
C	-0.925202	-1.716421	1.502663
C	2.899449	-1.025043	-1.220981
C	-2.924355	-0.784406	0.611854
C	-2.816063	0.550693	-0.085630
C	-3.996075	-1.633350	0.090064
C	-1.909610	1.463928	0.444001
C	-3.545877	0.865508	-1.220310
C	-1.717089	2.683987	-0.185284
C	-3.365976	2.103817	-1.822935
C	-2.451523	3.010045	-1.320930
C	0.288946	3.241596	0.927690
C	0.592276	3.865681	2.127036
C	1.155924	2.307302	0.374300
C	1.778063	3.555446	2.776264
C	2.333759	2.000967	1.037631
C	2.649459	2.620778	2.238705
H	0.338930	-1.823208	-0.970443
H	1.041353	-2.303458	2.006315
H	-1.170749	-4.886485	0.318186
H	-0.244761	-4.915014	-1.178428
H	-1.315799	-3.566640	-0.838984
H	2.037398	-5.105589	-0.054006
H	1.109437	-5.326582	1.428008
H	2.381030	-4.122127	1.366712
H	3.091836	-2.244685	0.416824
H	-3.108960	-0.632962	1.679971
H	-1.359250	1.227405	1.347136
H	-4.253471	0.161979	-1.638336
H	-3.937213	2.356991	-2.705773
H	-2.299596	3.969854	-1.796556
H	-0.093769	4.593392	2.539865
H	0.923722	1.830288	-0.569424
H	2.016374	4.045827	3.710768
H	3.015464	1.282930	0.601601
H	3.572781	2.381055	2.748268

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	1.718738
Cl2	C14	1.720282
O3	C13	1.345963
O3	C15	1.425070
O4	C13	1.198925
O5	C23	1.369655
O5	C20	1.357182
N6	C17	1.148271
C7	C8	1.500614
C7	C9	1.513318
C7	C11	1.511560
C7	C10	1.509940
C8	C12	1.466846
C8	H29	1.083096
C8	C9	1.519915
C9	H30	1.084121
C9	C13	1.478452
C10	H31	1.091169
C10	H33	1.086302
C10	H32	1.091044
C11	H35	1.090607
C11	H36	1.089464
C11	H34	1.091034
C12	C14	1.327422
C12	H37	1.082931
C15	H38	1.094481
C15	C17	1.463405
C15	C16	1.510199
C16	C18	1.391461
C16	C19	1.385365
C18	C20	1.386221
C18	H39	1.083740
C19	H40	1.081845
C19	C21	1.388859
C20	C22	1.391186
C21	C22	1.381840
C21	H41	1.081578
C22	H42	1.081913
C23	C25	1.389531
C23	C24	1.385613
C24	C26	1.387023
C24	H43	1.081965
C25	C27	1.386054
C25	H44	1.082624
C26	H45	1.081926
C26	C28	1.386328
C27	C28	1.387952
C27	H46	1.081860
C28	H47	1.081501

Total SCF energy

	Value	Units
Total Energy	-2050.65905249	Eh
Nuclear Repulsion	2913.19566425	Eh
Electronic Energy	-4963.85471674	Eh
One Electron Energy	-8601.25047501	Eh
Two Electron Energy	3637.39575826	Eh
Potential Energy	-4095.18748338	Eh
Kinetic Energy	2044.52843089	Eh
Virial Ratio	2.00299855
Dispersion correction	-0.027789636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.11198	9.25489	1.14291
y	-10.59180	10.50352	-0.08829
z	12.24854	-12.19128	0.05725
μ [Debye]			2.91732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65905249	Eh
Final Single Point Energy	-2050.68684213
Nuclear Repulsion	2913.19566425	Eh
Dispersion correction	-0.027789636	Eh

Report data

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