Cyphenothrin_RR_CONF213_gas

Title:	Cyphenothrin_RR_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420784
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_CONF213_gas
O	0.024580	0.628692	1.103465
O	-0.909757	2.617721	0.674977
O	-1.765450	-3.263730	-2.102595
N	-0.849681	-1.754760	3.238270
C	1.723683	3.075898	-0.963424
C	1.854375	3.741043	0.370842
C	1.432392	2.283764	0.300493
C	0.600693	3.512305	-1.872798
C	2.963189	2.664287	-1.723227
C	3.153274	4.085241	0.976376
C	0.062689	1.911906	0.693721
C	3.456343	5.199398	1.646897
C	2.511162	6.333887	1.903833
C	4.831150	5.398703	2.212999
C	-1.252786	0.106161	1.447824
C	-1.961516	-0.448299	0.236122
C	-1.008566	-0.934443	2.450245
C	-1.506814	-1.626667	-0.344906
C	-3.033214	0.240794	-0.310537
C	-2.153598	-2.130044	-1.464180
C	-3.661297	-0.264916	-1.439912
C	-3.233737	-1.447648	-2.014163
C	-1.110810	-4.254696	-1.423126
C	-1.590872	-4.756040	-0.220039
C	0.026123	-4.788753	-2.008670
C	-0.914542	-5.794797	0.399084
C	0.685237	-5.837897	-1.385305
C	0.222546	-6.340762	-0.179058
H	1.033866	4.410486	0.603674
H	2.185857	1.550626	0.565606
H	0.272730	2.689500	-2.510950
H	-0.266538	3.881377	-1.331937
H	0.953563	4.314274	-2.523892
H	3.379489	3.516749	-2.262707
H	3.748492	2.266060	-1.082240
H	2.718636	1.893096	-2.455275
H	3.939171	3.343611	0.868605
H	2.409497	6.513142	2.976622
H	2.899100	7.259036	1.470444
H	1.513632	6.177065	1.500248
H	4.793904	5.526413	3.297779
H	5.490961	4.559109	1.998553
H	5.295361	6.301891	1.809200
H	-1.871374	0.879069	1.913804
H	-0.662714	-2.153687	0.083608
H	-3.368774	1.167426	0.134879
H	-4.499473	0.264620	-1.872234
H	-3.727402	-1.852338	-2.887797
H	-2.482118	-4.340633	0.232658
H	0.383239	-4.386166	-2.947480
H	-1.284382	-6.180526	1.339581
H	1.570611	-6.257243	-1.844541
H	0.743600	-7.153403	0.308402

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	1.347583
O1	C15	1.422422
O2	C11	1.201739
O3	C20	1.357747
O3	C23	1.368300
N4	C17	1.148542
C5	C6	1.496584
C5	C7	1.519807
C5	C8	1.509476
C5	C9	1.510993
C6	H29	1.084251
C6	C10	1.473866
C6	C7	1.518776
C7	H30	1.084198
C7	C11	1.472750
C8	H31	1.091699
C8	H33	1.091602
C8	H32	1.086662
C9	H36	1.091071
C9	H34	1.091346
C9	H35	1.089105
C10	C12	1.335213
C10	H37	1.085939
C12	C13	1.498816
C12	C14	1.500096
C13	H38	1.092403
C13	H39	1.092805
C13	H40	1.087447
C14	H43	1.092838
C14	H41	1.092907
C14	H42	1.089154
C15	C17	1.465383
C15	H44	1.094155
C15	C16	1.509287
C16	C19	1.386442
C16	C18	1.390287
C18	C20	1.387261
C18	H45	1.083457
C19	C21	1.387703
C19	H46	1.081500
C20	C22	1.390987
C21	C22	1.382544
C21	H47	1.081596
C22	H48	1.081996
C23	C24	1.388965
C23	C25	1.385892
C24	C26	1.385551
C24	H49	1.082505
C25	C27	1.386982
C25	H50	1.082115
C26	H51	1.081713
C26	C28	1.387550
C27	H52	1.081959
C27	C28	1.386358
C28	H53	1.081434

Total SCF energy

	Value	Units
Total Energy	-1210.08465058	Eh
Nuclear Repulsion	2435.05072076	Eh
Electronic Energy	-3645.13537133	Eh
One Electron Energy	-6481.23321822	Eh
Two Electron Energy	2836.09784689	Eh
Potential Energy	-2414.85209470	Eh
Kinetic Energy	1204.76744412	Eh
Virial Ratio	2.00441347
Dispersion correction	-0.024476203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.80529	-23.31576	0.48954
y	31.51833	-30.77063	0.74770
z	-2.75211	1.80903	-0.94308
μ [Debye]			3.30248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08465058	Eh
Final Single Point Energy	-1210.10912678
Nuclear Repulsion	2435.05072076	Eh
Dispersion correction	-0.024476203	Eh

Report data

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