Cyphenothrin_RR_CONF38_gas

Title:	Cyphenothrin_RR_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420732
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_CONF38_gas
O	-1.271412	1.535535	-1.319443
O	-1.299844	2.140073	0.829129
O	-0.977383	-3.399267	-0.038464
N	-4.313286	2.943687	-0.601827
C	1.505380	3.372487	0.186609
C	1.675738	2.032295	0.826289
C	0.762008	2.180823	-0.387226
C	0.769297	4.445656	0.952144
C	2.601453	3.934399	-0.688328
C	2.915100	1.239555	0.735138
C	-0.682180	1.975733	-0.184906
C	3.308411	0.272855	1.570606
C	2.519336	-0.225533	2.742839
C	4.626162	-0.417184	1.377060
C	-2.601603	1.057812	-1.191227
C	-2.672604	-0.157661	-0.291073
C	-3.535687	2.126536	-0.819121
C	-1.824145	-1.212606	-0.607442
C	-3.509259	-0.237233	0.809194
C	-1.785438	-2.333644	0.207796
C	-3.492423	-1.383317	1.591758
C	-2.628808	-2.425650	1.308525
C	0.217876	-3.236991	-0.680425
C	1.092915	-2.199555	-0.378250
C	0.560807	-4.193492	-1.625017
C	2.305476	-2.120428	-1.045027
C	1.785732	-4.112284	-2.269723
C	2.659623	-3.072908	-1.989508
H	1.121096	1.924833	1.751582
H	1.143636	1.803612	-1.329061
H	0.021452	4.049098	1.633574
H	1.484072	5.023718	1.540381
H	0.268550	5.135975	0.270947
H	3.385580	4.385141	-0.077617
H	3.068082	3.186918	-1.328921
H	2.200158	4.711326	-1.340646
H	3.581299	1.484146	-0.086527
H	2.320590	-1.294974	2.635441
H	3.087194	-0.109113	3.668981
H	1.561969	0.273052	2.875753
H	5.270098	-0.279104	2.249208
H	4.493445	-1.495492	1.256260
H	5.163621	-0.042622	0.506141
H	-2.870244	0.762505	-2.209482
H	-1.180500	-1.149851	-1.476312
H	-4.157961	0.587376	1.070819
H	-4.144269	-1.452440	2.452110
H	-2.599981	-3.309985	1.931173
H	0.838258	-1.451989	0.362881
H	-0.130629	-4.996146	-1.845264
H	2.973128	-1.301580	-0.813364
H	2.050756	-4.862518	-3.002960
H	3.609666	-3.005317	-2.501957

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	1.352088
O1	C15	1.419178
O2	C11	1.198659
O3	C20	1.359834
O3	C23	1.366416
N4	C17	1.148744
C5	C6	1.494767
C5	C9	1.510839
C5	C8	1.509819
C5	C7	1.517218
C6	C10	1.474030
C6	H29	1.084132
C6	C7	1.526297
C7	C11	1.472642
C7	H30	1.083966
C8	H31	1.086682
C8	H33	1.091475
C8	H32	1.091367
C9	H35	1.089417
C9	H36	1.090950
C9	H34	1.091326
C10	C12	1.336865
C10	H37	1.085716
C12	C13	1.498386
C12	C14	1.500027
C13	H39	1.092591
C13	H38	1.093041
C13	H40	1.087568
C14	H43	1.089798
C14	H42	1.093140
C14	H41	1.092869
C15	C16	1.514164
C15	C17	1.467360
C15	H44	1.093717
C16	C18	1.390281
C16	C19	1.384525
C18	C20	1.386664
C18	H45	1.083121
C19	C21	1.387875
C19	H46	1.081315
C20	C22	1.389727
C21	C22	1.382935
C21	H47	1.081613
C22	H48	1.081929
C23	C24	1.390423
C23	C25	1.387354
C24	C26	1.386058
C24	H49	1.083042
C25	H50	1.082056
C25	C27	1.386608
C26	C28	1.387329
C26	H51	1.081637
C27	C28	1.386545
C27	H52	1.082001
C28	H53	1.081552

Total SCF energy

	Value	Units
Total Energy	-1210.08025422	Eh
Nuclear Repulsion	2603.81502110	Eh
Electronic Energy	-3813.89527532	Eh
One Electron Energy	-6818.49063600	Eh
Two Electron Energy	3004.59536068	Eh
Potential Energy	-2414.84961885	Eh
Kinetic Energy	1204.76936463	Eh
Virial Ratio	2.00440822
Dispersion correction	-0.029571617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.80927	-29.03428	1.77499
y	8.19415	-9.11286	-0.91871
z	8.10248	-8.43896	-0.33648
μ [Debye]			5.15166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08025422	Eh
Final Single Point Energy	-1210.10982584
Nuclear Repulsion	2603.8150211	Eh
Dispersion correction	-0.029571617	Eh

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