Cyphenothrin_RR_CONF206_water

Title:	Cyphenothrin_RR_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458862
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_CONF206_water
O	-1.167419	1.785726	1.201897
O	-0.575394	2.429969	-0.855425
O	-0.180382	-2.925296	-0.120615
N	-3.869935	0.752434	2.771296
C	2.245195	1.766784	0.488884
C	2.115246	3.231210	0.186995
C	1.008654	2.532062	0.944634
C	2.152232	0.791727	-0.659348
C	3.168591	1.295455	1.584926
C	2.912704	4.258037	0.885797
C	-0.287953	2.275406	0.305487
C	3.511276	5.319334	0.334913
C	3.481592	5.666079	-1.121547
C	4.286020	6.282617	1.183587
C	-2.398172	1.304852	0.683358
C	-2.222839	0.056606	-0.154066
C	-3.211487	1.004466	1.862535
C	-1.316709	-0.915040	0.247648
C	-2.972416	-0.110390	-1.308917
C	-1.143013	-2.048156	-0.533147
C	-2.800546	-1.258626	-2.068596
C	-1.883788	-2.229107	-1.695651
C	-0.291579	-4.259938	-0.436719
C	0.796455	-4.873682	-1.036483
C	-1.430866	-4.983479	-0.109266
C	0.745327	-6.235255	-1.304723
C	-1.472290	-6.340784	-0.391973
C	-0.387981	-6.971348	-0.989304
H	1.876321	3.443192	-0.849635
H	0.956660	2.708908	2.013452
H	3.153592	0.585526	-1.041631
H	1.723031	-0.159270	-0.336012
H	1.560696	1.164101	-1.493376
H	2.865466	0.307199	1.935164
H	4.191013	1.213310	1.211182
H	3.180934	1.958908	2.448238
H	3.011808	4.129653	1.959758
H	2.992475	6.631258	-1.274605
H	4.497264	5.774973	-1.508676
H	2.969244	4.934233	-1.741515
H	5.329356	6.335782	0.862292
H	3.884268	7.295135	1.092265
H	4.271355	6.008167	2.238120
H	-2.920444	2.076160	0.108023
H	-0.731927	-0.799967	1.152515
H	-3.675630	0.651842	-1.618323
H	-3.373628	-1.393792	-2.975953
H	-1.745884	-3.105879	-2.314670
H	1.676427	-4.294013	-1.284747
H	-2.274373	-4.498155	0.365777
H	1.595220	-6.717352	-1.769509
H	-2.357544	-6.908428	-0.137126
H	-0.426108	-8.030924	-1.203725

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	1.347886
O1	C15	1.419463
O2	C11	1.205914
O3	C20	1.366095
O3	C23	1.376065
N4	C17	1.150183
C5	C6	1.500855
C5	C9	1.508681
C5	C7	1.523940
C5	C8	1.509243
C6	H29	1.084723
C6	C10	1.476021
C6	C7	1.512406
C7	H30	1.084597
C7	C11	1.468186
C8	H32	1.092316
C8	H31	1.091504
C8	H33	1.088200
C9	H36	1.088866
C9	H35	1.091686
C9	H34	1.091422
C10	H37	1.086138
C10	C12	1.337203
C12	C13	1.497461
C12	C14	1.499463
C13	H39	1.092390
C13	H40	1.087409
C13	H38	1.092810
C14	H41	1.092981
C14	H42	1.093132
C14	H43	1.089760
C15	C17	1.463616
C15	C16	1.513320
C15	H44	1.094849
C16	C18	1.387999
C16	C19	1.386879
C18	H45	1.083511
C18	C20	1.386998
C19	C21	1.387479
C19	H46	1.082238
C20	C22	1.390290
C21	C22	1.386134
C21	H47	1.081661
C22	H48	1.082096
C23	C24	1.385719
C23	C25	1.388781
C24	H49	1.082590
C24	C26	1.388686
C25	C27	1.387053
C25	H50	1.082917
C26	C28	1.387699
C26	H51	1.082017
C27	H52	1.082054
C27	C28	1.389295
C28	H53	1.081726

Solvation input


CPCM Dielectric	-0.03656943Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09338095	Eh
Nuclear Repulsion	2453.00238796	Eh
Electronic Energy	-3663.09576891	Eh
One Electron Energy	-6517.62175097	Eh
Two Electron Energy	2854.52598206	Eh
Potential Energy	-2414.78897083	Eh
Kinetic Energy	1204.69558988	Eh
Virial Ratio	2.00448063
Dispersion correction	-0.025774179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.01160	-28.69982	1.31178
y	18.30855	-18.71213	-0.40358
z	-3.94868	2.70250	-1.24619
μ [Debye]			4.71203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09338095	Eh
Final Single Point Energy	-1210.11915513
CPCM Dielectric	-0.03656943	Eh
Nuclear Repulsion	2453.00238796	Eh
Dispersion correction	-0.025774179	Eh

Report data

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