Cyphenothrin_RR_CONF531_gas

Title:	Cyphenothrin_RR_CONF531_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458503
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF531_gas
O	-0.524810	1.567144	-0.977315
O	1.183913	0.600196	0.094431
O	-1.935256	-3.814972	1.066608
N	-2.372231	0.721099	-3.585463
C	0.903499	3.200712	1.862821
C	2.098936	3.312347	0.978173
C	0.765308	2.945042	0.367482
C	0.821354	2.058143	2.844771
C	0.239024	4.463657	2.357753
C	2.723160	4.628088	0.682543
C	0.541835	1.584389	-0.150123
C	3.117741	5.059898	-0.516035
C	2.984876	4.259052	-1.775483
C	3.739895	6.413029	-0.686689
C	-0.927762	0.292836	-1.449865
C	-1.724910	-0.467589	-0.414887
C	-1.739322	0.549940	-2.642412
C	-1.416703	-1.797486	-0.168100
C	-2.757833	0.161053	0.264515
C	-2.159628	-2.511056	0.764603
C	-3.482468	-0.559066	1.202011
C	-3.192853	-1.887816	1.455399
C	-0.953030	-4.496754	0.394631
C	-1.271526	-5.183652	-0.766616
C	0.336601	-4.514228	0.901722
C	-0.282457	-5.900800	-1.423377
C	1.318219	-5.232273	0.235561
C	1.012729	-5.925201	-0.926782
H	2.789701	2.475143	1.053054
H	0.252405	3.725011	-0.183788
H	1.352997	1.171269	2.509033
H	1.257966	2.365388	3.797267
H	-0.216483	1.775988	3.034224
H	0.712916	4.811466	3.277955
H	0.291795	5.274849	1.631825
H	-0.813836	4.280979	2.578471
H	2.885812	5.276881	1.538953
H	3.951803	4.175599	-2.277015
H	2.615106	3.250992	-1.605515
H	2.312284	4.751989	-2.482328
H	3.792405	6.962839	0.251999
H	4.753204	6.332071	-1.087127
H	3.172241	7.017123	-1.398798
H	-0.060163	-0.301219	-1.756353
H	-0.595883	-2.264385	-0.697091
H	-2.999950	1.196846	0.066131
H	-4.290228	-0.081244	1.740096
H	-3.761252	-2.450917	2.183831
H	-2.284827	-5.159314	-1.146211
H	0.565678	-3.971694	1.809572
H	-0.527301	-6.441936	-2.327651
H	2.326148	-5.247920	0.628018
H	1.780878	-6.485559	-1.442357

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	C15	1.417581
O1	C11	1.349917
O2	C11	1.200294
O3	C20	1.357110
O3	C23	1.371549
N4	C17	1.148571
C5	C8	1.508787
C5	C7	1.523320
C5	C6	1.491353
C5	C9	1.510468
C6	C10	1.486010
C6	H29	1.087968
C6	C7	1.512091
C7	C11	1.472831
C7	H30	1.084122
C8	H32	1.091915
C8	H31	1.087157
C8	H33	1.092067
C9	H35	1.089857
C9	H36	1.091147
C9	H34	1.091932
C10	C12	1.333695
C10	H37	1.086658
C12	C14	1.499054
C12	C13	1.498405
C13	H39	1.087108
C13	H40	1.093159
C13	H38	1.092450
C14	H42	1.092566
C14	H43	1.092822
C14	H41	1.089121
C15	H44	1.095246
C15	C17	1.465231
C15	C16	1.511579
C16	C18	1.387271
C16	C19	1.386978
C18	C20	1.389624
C18	H45	1.082392
C19	H46	1.082055
C19	C21	1.386566
C20	C22	1.390389
C21	C22	1.383351
C21	H47	1.081816
C22	H48	1.082023
C23	C25	1.385855
C23	C24	1.386277
C24	H49	1.082342
C24	C26	1.387045
C25	H50	1.082133
C25	C27	1.386699
C26	H51	1.081891
C26	C28	1.387339
C27	H52	1.081752
C27	C28	1.387269
C28	H53	1.081606

Total SCF energy

	Value	Units
Total Energy	-1210.08233776	Eh
Nuclear Repulsion	2465.25806169	Eh
Electronic Energy	-3675.34039944	Eh
One Electron Energy	-6541.58456041	Eh
Two Electron Energy	2866.24416096	Eh
Potential Energy	-2414.85097939	Eh
Kinetic Energy	1204.76864163	Eh
Virial Ratio	2.00441055
Dispersion correction	-0.025790772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.66086	-18.81375	0.84711
y	29.04510	-28.84109	0.20401
z	8.87763	-7.84590	1.03172
μ [Debye]			3.43252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08233776	Eh
Final Single Point Energy	-1210.10812853
Nuclear Repulsion	2465.25806169	Eh
Dispersion correction	-0.025790772	Eh

Report data

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