Cyphenothrin_RR_CONF457_gas

Title:	Cyphenothrin_RR_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458486
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_CONF457_gas
O	-0.890251	1.423705	1.420354
O	-0.637238	2.513654	-0.518727
O	-0.441046	-3.282455	-0.080833
N	-3.564056	0.723928	3.252994
C	2.407952	2.015945	0.079755
C	2.057205	3.426105	0.440453
C	1.215991	2.286090	0.984524
C	2.201291	1.570875	-1.347818
C	3.590667	1.342017	0.734515
C	2.856152	4.238002	1.375380
C	-0.168075	2.116995	0.511560
C	3.110480	5.545981	1.291081
C	2.616522	6.450058	0.202850
C	3.943472	6.228952	2.335403
C	-2.208416	1.076988	1.046610
C	-2.257681	-0.183872	0.211221
C	-2.949254	0.883547	2.295945
C	-1.316951	-1.182129	0.400232
C	-3.277112	-0.346326	-0.716249
C	-1.396190	-2.353712	-0.343208
C	-3.357395	-1.525675	-1.436420
C	-2.426619	-2.537737	-1.257466
C	-0.251420	-4.341538	-0.925513
C	-0.399090	-5.619523	-0.411196
C	0.135134	-4.148214	-2.245474
C	-0.153783	-6.715278	-1.225712
C	0.364975	-5.250956	-3.052640
C	0.222063	-6.536159	-2.548112
H	1.569141	3.971095	-0.359833
H	1.364782	2.030850	2.027723
H	1.987285	0.501310	-1.396016
H	1.390592	2.096263	-1.845561
H	3.114202	1.750212	-1.918223
H	3.686703	1.574852	1.793947
H	3.504082	0.257807	0.647366
H	4.518708	1.642875	0.245454
H	3.272593	3.707743	2.226488
H	3.455291	6.923883	-0.312706
H	2.012244	5.946676	-0.547793
H	2.013873	7.259212	0.622039
H	4.821419	6.703827	1.890361
H	3.378513	7.022121	2.831430
H	4.290648	5.537113	3.101898
H	-2.685145	1.895001	0.496055
H	-0.518721	-1.073402	1.123120
H	-4.004178	0.439627	-0.875117
H	-4.155225	-1.664264	-2.153436
H	-2.511315	-3.454396	-1.824845
H	-0.695368	-5.749192	0.621388
H	0.257478	-3.145876	-2.636082
H	-0.264304	-7.713217	-0.822883
H	0.664841	-5.102516	-4.081520
H	0.407373	-7.392335	-3.182220

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	1.352071
O1	C15	1.413314
O2	C11	1.199560
O3	C20	1.357831
O3	C23	1.367881
N4	C17	1.148652
C5	C6	1.497223
C5	C9	1.510531
C5	C7	1.520643
C5	C8	1.509556
C6	C10	1.473629
C6	H29	1.084287
C6	C7	1.517659
C7	H30	1.084228
C7	C11	1.472388
C8	H31	1.091829
C8	H33	1.091297
C8	H32	1.086744
C9	H36	1.091309
C9	H34	1.088959
C9	H35	1.091148
C10	H37	1.085810
C10	C12	1.335140
C12	C13	1.498531
C12	C14	1.500311
C13	H38	1.092631
C13	H39	1.087203
C13	H40	1.092536
C14	H41	1.092868
C14	H43	1.089352
C14	H42	1.092858
C15	C17	1.465298
C15	C16	1.513298
C15	H44	1.095229
C16	C18	1.384635
C16	C19	1.387743
C18	H45	1.082386
C18	C20	1.389816
C19	C21	1.384181
C19	H46	1.082398
C20	C22	1.389790
C21	C22	1.386592
C21	H47	1.081597
C22	H48	1.081368
C23	C24	1.385487
C23	C25	1.388919
C24	C26	1.387188
C24	H49	1.082046
C25	C27	1.385779
C25	H50	1.082693
C26	H51	1.081836
C26	C28	1.386393
C27	H52	1.081919
C27	C28	1.388063
C28	H53	1.081420

Total SCF energy

	Value	Units
Total Energy	-1210.08322702	Eh
Nuclear Repulsion	2423.74838019	Eh
Electronic Energy	-3633.83160721	Eh
One Electron Energy	-6458.36352602	Eh
Two Electron Energy	2824.53191881	Eh
Potential Energy	-2414.85027556	Eh
Kinetic Energy	1204.76704854	Eh
Virial Ratio	2.00441262
Dispersion correction	-0.024292616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63778	-27.40036	1.23742
y	22.37081	-22.71453	-0.34372
z	-4.72552	3.37542	-1.35010
μ [Debye]			4.73628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08322702	Eh
Final Single Point Energy	-1210.10751964
Nuclear Repulsion	2423.74838019	Eh
Dispersion correction	-0.024292616	Eh

Report data

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