Cyphenothrin_RR_CONF755_gas

Title:	Cyphenothrin_RR_CONF755_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420627
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_CONF755_gas
O	-1.044267	1.562589	-0.157744
O	-1.401956	3.750758	0.104324
O	-1.348224	-3.471724	-0.037259
N	-3.368704	1.508842	2.304405
C	1.750142	2.216560	0.977005
C	1.776751	1.887351	-0.485974
C	0.837514	2.964907	0.021040
C	1.198807	1.185988	1.935092
C	2.871457	3.028660	1.582631
C	2.891514	2.254124	-1.378459
C	-0.633615	2.836492	0.003014
C	3.454884	1.479856	-2.309147
C	3.049428	0.068117	-2.608936
C	4.582527	1.990371	-3.156070
C	-2.436760	1.307230	-0.133482
C	-2.631037	-0.097290	-0.647103
C	-2.952249	1.438923	1.236211
C	-1.919336	-1.131901	-0.052818
C	-3.476144	-0.347178	-1.714530
C	-2.030585	-2.417803	-0.556721
C	-3.605787	-1.646374	-2.189813
C	-2.882267	-2.680212	-1.625711
C	-0.197657	-3.226492	0.665577
C	0.886259	-2.605075	0.057537
C	-0.129349	-3.636264	1.986318
C	2.042394	-2.387643	0.788678
C	1.038865	-3.423731	2.705287
C	2.122929	-2.794608	2.113736
H	1.285577	0.951978	-0.725530
H	1.135015	3.990427	-0.168218
H	2.020845	0.608490	2.361011
H	0.664233	1.658266	2.761295
H	0.528956	0.473747	1.460577
H	3.217642	3.832650	0.934649
H	2.547319	3.483104	2.519918
H	3.728741	2.389439	1.800379
H	3.282554	3.260937	-1.265992
H	2.754757	-0.034270	-3.656030
H	3.890408	-0.613261	-2.456667
H	2.221568	-0.290115	-2.000409
H	4.323615	1.955151	-4.217259
H	4.848782	3.017874	-2.911749
H	5.477051	1.374324	-3.034297
H	-2.977154	2.022048	-0.761850
H	-1.278203	-0.931741	0.796106
H	-4.027509	0.460242	-2.178849
H	-4.265750	-1.850956	-3.021847
H	-2.966167	-3.689888	-2.005213
H	0.824150	-2.294343	-0.978052
H	-0.984252	-4.116760	2.443428
H	2.885647	-1.898759	0.318186
H	1.094267	-3.744701	3.736903
H	3.028783	-2.625825	2.680114

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	1.415921
O1	C11	1.348075
O2	C11	1.198538
O3	C23	1.370373
O3	C20	1.358752
N4	C17	1.148635
C5	C9	1.511171
C5	C6	1.499798
C5	C8	1.511284
C5	C7	1.518809
C6	C10	1.474364
C6	H29	1.083310
C6	C7	1.516693
C7	C11	1.476833
C7	H30	1.084443
C8	H31	1.091172
C8	H32	1.091525
C8	H33	1.086808
C9	H34	1.089093
C9	H36	1.091308
C9	H35	1.090913
C10	C12	1.335312
C10	H37	1.085925
C12	C14	1.499828
C12	C13	1.499091
C13	H39	1.093028
C13	H38	1.092575
C13	H40	1.088112
C14	H41	1.092885
C14	H42	1.089196
C14	H43	1.092939
C15	H44	1.094457
C15	C16	1.508054
C15	C17	1.469398
C16	C19	1.384215
C16	C18	1.389285
C18	H45	1.082491
C18	C20	1.385582
C19	H46	1.082369
C19	C21	1.389464
C20	C22	1.391747
C21	C22	1.382213
C21	H47	1.081520
C22	H48	1.081900
C23	C24	1.389513
C23	C25	1.384535
C24	H49	1.082985
C24	C26	1.385096
C25	C27	1.388096
C25	H50	1.081982
C26	H51	1.082334
C26	C28	1.388483
C27	H52	1.081815
C27	C28	1.385974
C28	H53	1.081593

Total SCF energy

	Value	Units
Total Energy	-1210.07900407	Eh
Nuclear Repulsion	2587.76157811	Eh
Electronic Energy	-3797.84058218	Eh
One Electron Energy	-6785.99235690	Eh
Two Electron Energy	2988.15177472	Eh
Potential Energy	-2414.85122309	Eh
Kinetic Energy	1204.77221902	Eh
Virial Ratio	2.00440480
Dispersion correction	-0.029522373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.56810	-30.03227	1.53583
y	6.14224	-7.09623	-0.95399
z	-6.44697	5.26058	-1.18639
μ [Debye]			5.49661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07900407	Eh
Final Single Point Energy	-1210.10852644
Nuclear Repulsion	2587.76157811	Eh
Dispersion correction	-0.029522373	Eh

Report data

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