Cyphenothrin_RR_CONF276_gas

Title:	Cyphenothrin_RR_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420769
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_CONF276_gas
O	-0.115475	0.915171	0.919823
O	-1.092540	2.849054	0.355532
O	-1.670288	-3.342230	-1.911071
N	-0.956723	-1.217324	3.312474
C	1.530509	3.273735	-1.292893
C	1.659144	4.005116	-0.000441
C	1.259164	2.543981	0.014958
C	0.400211	3.623122	-2.229707
C	2.787587	2.844201	-2.012143
C	2.985532	4.425713	0.521489
C	-0.104343	2.168271	0.423141
C	3.441580	4.251224	1.762869
C	2.664097	3.584623	2.856313
C	4.806913	4.726336	2.160056
C	-1.382273	0.385910	1.293683
C	-2.034574	-0.319203	0.130767
C	-1.126348	-0.516597	2.418523
C	-1.528124	-1.537062	-0.310056
C	-3.098264	0.282315	-0.523112
C	-2.111129	-2.163641	-1.401948
C	-3.664841	-0.349255	-1.621569
C	-3.182354	-1.567637	-2.060679
C	-0.938076	-4.196266	-1.130473
C	0.298617	-4.607465	-1.600928
C	-1.437520	-4.679915	0.071596
C	1.041175	-5.516028	-0.860862
C	-0.680357	-5.576953	0.807442
C	0.558422	-5.999378	0.345414
H	0.837583	4.686085	0.212046
H	2.026572	1.840052	0.315207
H	-0.480272	3.996739	-1.713969
H	0.732047	4.397406	-2.924210
H	0.100371	2.756584	-2.821978
H	3.154614	3.648320	-2.653229
H	3.590549	2.576910	-1.325332
H	2.588667	1.980137	-2.647816
H	3.624982	4.944521	-0.187880
H	3.161420	2.669286	3.187267
H	2.605078	4.236295	3.731094
H	1.647585	3.329252	2.568373
H	4.747958	5.451803	2.975040
H	5.417870	3.897503	2.526435
H	5.337963	5.194108	1.331996
H	-2.039169	1.183391	1.654040
H	-0.690436	-1.993966	0.203062
H	-3.475203	1.238717	-0.187000
H	-4.496062	0.111389	-2.138059
H	-3.625344	-2.067502	-2.911942
H	0.668955	-4.220718	-2.541172
H	-2.406293	-4.357323	0.431525
H	2.005510	-5.840608	-1.228919
H	-1.065081	-5.949252	1.747321
H	1.143098	-6.701758	0.923689

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	1.347990
O1	C15	1.422907
O2	C11	1.201903
O3	C23	1.369250
O3	C20	1.357431
N4	C17	1.148451
C5	C8	1.509061
C5	C9	1.510651
C5	C7	1.522052
C5	C6	1.490603
C6	C10	1.486142
C6	H29	1.088040
C6	C7	1.514971
C7	H30	1.083781
C7	C11	1.472047
C8	H32	1.091772
C8	H31	1.086658
C8	H33	1.091594
C9	H36	1.090989
C9	H35	1.089909
C9	H34	1.091928
C10	H37	1.086859
C10	C12	1.333960
C12	C13	1.498151
C12	C14	1.499207
C13	H39	1.092429
C13	H40	1.086932
C13	H38	1.093024
C14	H43	1.089270
C14	H41	1.092693
C14	H42	1.092916
C15	C17	1.464678
C15	C16	1.508328
C15	H44	1.094233
C16	C19	1.385936
C16	C18	1.390682
C18	H45	1.083408
C18	C20	1.387344
C19	H46	1.081554
C19	C21	1.387983
C20	C22	1.391643
C21	H47	1.081611
C21	C22	1.382051
C22	H48	1.082014
C23	C24	1.385576
C23	C25	1.388643
C24	C26	1.387291
C24	H49	1.082027
C25	H50	1.082652
C25	C27	1.385439
C26	C28	1.386283
C26	H51	1.082017
C27	H52	1.081662
C27	C28	1.387979
C28	H53	1.081474

Total SCF energy

	Value	Units
Total Energy	-1210.08352881	Eh
Nuclear Repulsion	2466.71211302	Eh
Electronic Energy	-3676.79564183	Eh
One Electron Energy	-6544.59871674	Eh
Two Electron Energy	2867.80307491	Eh
Potential Energy	-2414.85556865	Eh
Kinetic Energy	1204.77203984	Eh
Virial Ratio	2.00440871
Dispersion correction	-0.025589072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03691	-23.43265	0.60426
y	24.96565	-24.56381	0.40184
z	-1.86605	0.97539	-0.89065
μ [Debye]			2.92016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08352881	Eh
Final Single Point Energy	-1210.10911788
Nuclear Repulsion	2466.71211302	Eh
Dispersion correction	-0.025589072	Eh

Report data

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