Cyphenothrin_RR_CONF56_gas

Title:	Cyphenothrin_RR_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420668
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF56_gas
O	-1.356290	1.505072	0.583035
O	-0.242625	1.879326	-1.330612
O	-1.588227	-3.499437	0.106731
N	-4.309318	3.022854	0.785728
C	2.158833	0.999422	0.523555
C	2.207377	2.468364	0.244717
C	0.925734	1.867005	0.758060
C	2.200662	0.027671	-0.629663
C	2.823554	0.471512	1.771337
C	2.950376	3.429563	1.101407
C	-0.240556	1.772403	-0.135644
C	4.272321	3.602281	1.083068
C	5.192070	2.815770	0.199925
C	4.937851	4.623433	1.954149
C	-2.565266	1.301682	-0.122788
C	-3.028772	-0.135556	0.009763
C	-3.541165	2.260378	0.401240
C	-2.074691	-1.144905	0.007974
C	-4.378207	-0.454393	0.063663
C	-2.477616	-2.471647	0.053486
C	-4.766188	-1.785168	0.116786
C	-3.825699	-2.799041	0.106449
C	-0.402740	-3.431062	-0.567449
C	0.727224	-3.899069	0.087357
C	-0.320995	-2.978747	-1.879038
C	1.942652	-3.927404	-0.579652
C	0.903015	-3.001114	-2.529219
C	2.037725	-3.475648	-1.887219
H	2.171599	2.724339	-0.811763
H	0.680872	2.036332	1.801197
H	1.772068	0.430083	-1.544235
H	3.237238	-0.241917	-0.842655
H	1.675093	-0.898804	-0.388071
H	2.764350	1.170011	2.604389
H	2.363345	-0.468034	2.081014
H	3.881566	0.277518	1.584407
H	2.356914	4.051631	1.765088
H	5.953619	2.302439	0.792341
H	4.671656	2.069581	-0.397622
H	5.728499	3.477481	-0.484966
H	5.675530	4.157632	2.612337
H	5.478020	5.358861	1.352772
H	4.223119	5.160370	2.576267
H	-2.418707	1.531459	-1.184409
H	-1.018326	-0.912748	-0.017906
H	-5.130491	0.323312	0.076248
H	-5.817817	-2.033277	0.164959
H	-4.123737	-3.838144	0.147521
H	0.643985	-4.250722	1.107310
H	-1.202983	-2.617979	-2.392451
H	2.820420	-4.300077	-0.068515
H	0.965333	-2.648335	-3.550052
H	2.987813	-3.493490	-2.403444

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.353820
O1	C15	1.414629
O2	C11	1.199744
O3	C23	1.365494
O3	C20	1.360221
N4	C17	1.148590
C5	C9	1.509140
C5	C8	1.508629
C5	C6	1.495960
C5	C7	1.525853
C6	C10	1.486563
C6	H29	1.087637
C6	C7	1.505909
C7	H30	1.084787
C7	C11	1.472375
C8	H33	1.092220
C8	H32	1.092032
C8	H31	1.087231
C9	H36	1.091772
C9	H35	1.091072
C9	H34	1.088752
C10	H37	1.086112
C10	C12	1.333307
C12	C13	1.498159
C12	C14	1.498153
C13	H39	1.088435
C13	H40	1.093020
C13	H38	1.092896
C14	H42	1.092836
C14	H41	1.092864
C14	H43	1.089116
C15	H44	1.096046
C15	C16	1.515936
C15	C17	1.464951
C16	C19	1.387637
C16	C18	1.388906
C18	H45	1.081884
C18	C20	1.387323
C19	H46	1.082088
C19	C21	1.387196
C20	C22	1.388279
C21	C22	1.382955
C21	H47	1.081574
C22	H48	1.081780
C23	C24	1.387307
C23	C25	1.389797
C24	H49	1.082078
C24	C26	1.386712
C25	C27	1.386159
C25	H50	1.082427
C26	C28	1.386670
C26	H51	1.081953
C27	H52	1.081867
C27	C28	1.387412
C28	H53	1.081422

Total SCF energy

	Value	Units
Total Energy	-1210.08233553	Eh
Nuclear Repulsion	2531.63716885	Eh
Electronic Energy	-3741.71950438	Eh
One Electron Energy	-6673.91579264	Eh
Two Electron Energy	2932.19628826	Eh
Potential Energy	-2414.84336323	Eh
Kinetic Energy	1204.76102770	Eh
Virial Ratio	2.00441690
Dispersion correction	-0.028703172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.94560	-36.32425	1.62135
y	8.58240	-9.64019	-1.05779
z	3.84087	-3.97658	-0.13571
μ [Debye]			4.93272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08233553	Eh
Final Single Point Energy	-1210.1110387
Nuclear Repulsion	2531.63716885	Eh
Dispersion correction	-0.028703172	Eh

Report data

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