Cyphenothrin_RS_CONF48_gas

Title:	Cyphenothrin_RS_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413402
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF48_gas
O	-1.359584	2.974481	-1.011731
O	-1.591165	-1.068744	-0.069903
O	-3.539222	-2.101140	-0.441605
O	3.131416	-0.124301	1.555451
N	-0.203807	-2.280145	-2.871684
C	-2.914320	1.521403	0.197688
C	-3.240730	0.942114	1.531422
C	-3.574421	0.155361	0.270187
C	-1.517034	1.772229	-0.283011
C	-1.140623	1.752695	-1.700314
C	-2.155027	0.496759	2.481645
C	-4.438231	1.512431	2.256883
C	-2.938618	-1.115473	-0.118045
C	0.294635	1.506381	-2.084753
C	-2.146424	1.392362	-2.761655
C	-0.870859	-2.257049	-0.341232
C	0.355815	-2.281560	0.535301
C	-0.506742	-2.270952	-1.763363
C	1.192395	-1.172193	0.579246
C	0.625706	-3.399764	1.306422
C	2.301038	-1.187768	1.412463
C	1.742157	-3.405997	2.131946
C	2.580034	-2.308715	2.189047
C	3.318789	0.746802	0.515397
C	3.705367	0.299597	-0.741337
C	3.170106	2.100739	0.771214
C	3.947612	1.224961	-1.744037
C	3.425134	3.017079	-0.239272
C	3.811456	2.584097	-1.498077
H	-3.597304	2.292379	-0.145499
H	-4.628086	0.134028	0.017810
H	-0.726977	1.585600	0.444896
H	-1.258263	0.116462	2.001896
H	-1.857308	1.338786	3.109061
H	-2.528307	-0.285806	3.144075
H	-4.875531	0.774804	2.931745
H	-5.218928	1.836048	1.567801
H	-4.145414	2.378584	2.852823
H	0.568102	2.119602	-2.945496
H	0.455778	0.465641	-2.365607
H	0.979966	1.760854	-1.276143
H	-3.171924	1.588501	-2.453728
H	-2.063678	0.335104	-3.016899
H	-1.957409	1.962348	-3.672857
H	-1.488699	-3.139078	-0.149615
H	0.975899	-0.301263	-0.026643
H	-0.029829	-4.260305	1.270489
H	1.959839	-4.275854	2.736558
H	3.449522	-2.305895	2.832805
H	3.820640	-0.759256	-0.935208
H	2.868714	2.429832	1.757007
H	4.248358	0.878196	-2.723579
H	3.310944	4.074075	-0.039924
H	4.002240	3.300833	-2.284993

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	C9	1.414650
O1	C10	1.419455
O2	C13	1.349122
O2	C16	1.415814
O3	C13	1.198731
O4	C21	1.356811
O4	C24	1.369541
N5	C18	1.149012
C6	C7	1.490290
C6	H30	1.085656
C6	C9	1.498797
C6	C8	1.518901
C7	C12	1.511808
C7	C8	1.523497
C7	C11	1.509972
C8	H31	1.083679
C8	C13	1.473088
C9	C10	1.466566
C9	H32	1.090353
C10	C15	1.505962
C10	C14	1.506131
C11	H35	1.091128
C11	H33	1.085804
C11	H34	1.091465
C12	H37	1.090436
C12	H38	1.091379
C12	H36	1.091221
C14	H40	1.089948
C14	H41	1.090085
C14	H39	1.091651
C15	H42	1.088549
C15	H44	1.091284
C15	H43	1.090775
C16	H45	1.093809
C16	C18	1.468071
C16	C17	1.507859
C17	C20	1.384864
C17	C19	1.390141
C19	H46	1.082816
C19	C21	1.386933
C20	C22	1.388521
C20	H47	1.082381
C21	C23	1.391921
C22	C23	1.381784
C22	H48	1.081477
C23	H49	1.081870
C24	C26	1.385891
C24	C25	1.388818
C25	H50	1.082610
C25	C27	1.385781
C26	H51	1.082094
C26	C28	1.387732
C27	H52	1.081756
C27	C29	1.387907
C28	H53	1.081674
C28	C29	1.386113
C29	H54	1.081363

Total SCF energy

	Value	Units
Total Energy	-1285.29891282	Eh
Nuclear Repulsion	2859.12283958	Eh
Electronic Energy	-4144.42175240	Eh
One Electron Energy	-7431.69012555	Eh
Two Electron Energy	3287.26837315	Eh
Potential Energy	-2565.05812462	Eh
Kinetic Energy	1279.75921180	Eh
Virial Ratio	2.00432871
Dispersion correction	-0.034440971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85145	10.22838	0.37694
y	13.36126	-13.18826	0.17300
z	2.58373	-1.16868	1.41505
μ [Debye]			3.74806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.29891282	Eh
Final Single Point Energy	-1285.33335379
Nuclear Repulsion	2859.12283958	Eh
Dispersion correction	-0.034440971	Eh

Report data

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