Cyphenothrin_RR_CONF528_gas

Title:	Cyphenothrin_RR_CONF528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458502
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_CONF528_gas
O	-0.511381	1.235525	1.219166
O	-0.634688	2.712642	-0.459759
O	-1.683685	-3.869248	0.062142
N	-2.830753	0.300849	3.380798
C	2.491962	2.561843	-0.322035
C	2.017666	3.783679	0.400685
C	1.415690	2.431900	0.742469
C	2.148431	2.415371	-1.784738
C	3.834771	1.963799	0.024690
C	2.823950	4.490017	1.413795
C	0.005149	2.174564	0.404000
C	3.002578	5.809279	1.515619
C	2.414239	6.828730	0.587826
C	3.840861	6.385984	2.617730
C	-1.877326	0.883505	1.018564
C	-2.009655	-0.267985	0.052129
C	-2.401502	0.554486	2.346093
C	-1.768531	-1.568739	0.473317
C	-2.323208	-0.011428	-1.276188
C	-1.860603	-2.615053	-0.431487
C	-2.407339	-1.065467	-2.172870
C	-2.182768	-2.368599	-1.761636
C	-1.076365	-4.831477	-0.692493
C	0.072153	-4.575597	-1.431383
C	-1.615821	-6.108317	-0.646650
C	0.673983	-5.611591	-2.128511
C	-0.997001	-7.136861	-1.340094
C	0.145153	-6.893554	-2.088106
H	1.355169	4.407243	-0.189157
H	1.740822	1.979678	1.672664
H	1.217521	2.906065	-2.055669
H	2.944633	2.854252	-2.388624
H	2.066503	1.362905	-2.063090
H	4.056178	1.995757	1.090403
H	3.877370	0.919053	-0.287085
H	4.632884	2.499300	-0.491888
H	3.309734	3.863936	2.156308
H	1.824629	6.401683	-0.219880
H	1.771761	7.522654	1.135312
H	3.203969	7.431645	0.133163
H	4.676980	6.963443	2.215447
H	3.256876	7.073190	3.235109
H	4.248987	5.615790	3.270974
H	-2.440289	1.742784	0.642074
H	-1.528666	-1.787119	1.507041
H	-2.494009	1.003124	-1.609102
H	-2.660751	-0.872104	-3.206510
H	-2.267774	-3.184884	-2.467068
H	0.499144	-3.581187	-1.456423
H	-2.508331	-6.289015	-0.062287
H	1.569947	-5.413013	-2.701617
H	-1.417103	-8.133008	-1.298550
H	0.622728	-7.697219	-2.631735

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	1.346511
O1	C15	1.424768
O2	C11	1.202081
O3	C20	1.359402
O3	C23	1.365356
N4	C17	1.148565
C5	C6	1.496718
C5	C9	1.510302
C5	C7	1.519347
C5	C8	1.509625
C6	H29	1.084273
C6	C10	1.474923
C6	C7	1.518716
C7	H30	1.084195
C7	C11	1.473231
C8	H33	1.091731
C8	H32	1.091436
C8	H31	1.086636
C9	H36	1.091146
C9	H34	1.088938
C9	H35	1.091106
C10	C12	1.335188
C10	H37	1.085951
C12	C14	1.499985
C12	C13	1.498740
C13	H40	1.092657
C13	H38	1.087381
C13	H39	1.092726
C14	H41	1.092879
C14	H43	1.089263
C14	H42	1.092908
C15	C17	1.464700
C15	H44	1.094090
C15	C16	1.509118
C16	C18	1.388345
C16	C19	1.388727
C18	C20	1.386333
C18	H45	1.083425
C19	H46	1.081351
C19	C21	1.386404
C20	C22	1.390621
C21	H47	1.081674
C21	C22	1.384810
C22	H48	1.082211
C23	C25	1.386879
C23	C24	1.389434
C24	H49	1.082497
C24	C26	1.386171
C25	H50	1.081992
C25	C27	1.386256
C26	H51	1.081959
C26	C28	1.387344
C27	H52	1.081906
C27	C28	1.386808
C28	H53	1.081429

Total SCF energy

	Value	Units
Total Energy	-1210.08412745	Eh
Nuclear Repulsion	2397.95131488	Eh
Electronic Energy	-3608.03544233	Eh
One Electron Energy	-6406.78187557	Eh
Two Electron Energy	2798.74643324	Eh
Potential Energy	-2414.84755367	Eh
Kinetic Energy	1204.76342623	Eh
Virial Ratio	2.00441639
Dispersion correction	-0.023924952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59212	-28.31225	1.27987
y	27.63293	-27.56386	0.06906
z	-5.70041	4.20571	-1.49471
μ [Debye]			5.00482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08412745	Eh
Final Single Point Energy	-1210.1080524
Nuclear Repulsion	2397.95131488	Eh
Dispersion correction	-0.023924952	Eh

Report data

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