Cyphenothrin_RR_CONF386_water

Title:	Cyphenothrin_RR_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420292
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_CONF386_water
O	-1.028894	2.012975	0.350217
O	0.729128	1.657226	-0.982382
O	-1.111121	-3.546776	-1.777911
N	-4.262157	1.362170	0.270270
C	2.234308	2.829633	1.533314
C	2.184592	3.863673	0.452123
C	0.906456	3.175609	0.866823
C	2.914371	1.513602	1.249991
C	2.377662	3.278744	2.965483
C	2.334009	5.313167	0.735944
C	0.247652	2.221610	-0.031610
C	3.457226	6.014386	0.561657
C	4.739331	5.417966	0.068651
C	3.510082	7.482720	0.854495
C	-1.750474	1.031776	-0.373959
C	-1.319231	-0.380329	-0.043244
C	-3.151290	1.228710	0.003746
C	-1.406707	-1.348921	-1.030946
C	-0.887167	-0.711273	1.234642
C	-1.049643	-2.658445	-0.741553
C	-0.519956	-2.021207	1.502953
C	-0.593868	-3.001867	0.524928
C	-1.397230	-4.870953	-1.547828
C	-2.416040	-5.266855	-0.690355
C	-0.667227	-5.806513	-2.265536
C	-2.689989	-6.619581	-0.547896
C	-0.961556	-7.155349	-2.122701
C	-1.966626	-7.568161	-1.259073
H	2.588369	3.528022	-0.498925
H	0.227489	3.752158	1.485591
H	2.935835	1.258746	0.192737
H	3.949428	1.561454	1.592354
H	2.430049	0.695927	1.787242
H	2.022247	2.504938	3.647957
H	3.427464	3.468722	3.197176
H	1.820926	4.190731	3.177376
H	1.456697	5.829974	1.114359
H	5.550993	5.626146	0.770043
H	4.689695	4.339003	-0.069174
H	5.034762	5.866461	-0.883521
H	4.260515	7.702296	1.618088
H	3.800685	8.049068	-0.034124
H	2.551694	7.868329	1.201474
H	-1.682596	1.203355	-1.453573
H	-1.746401	-1.088829	-2.026602
H	-0.826022	0.034998	2.015680
H	-0.166938	-2.286705	2.490335
H	-0.292922	-4.015531	0.754919
H	-2.995919	-4.535417	-0.141666
H	0.119861	-5.480943	-2.933724
H	-3.482346	-6.930211	0.120265
H	-0.393674	-7.884737	-2.685138
H	-2.188995	-8.620514	-1.144354

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	1.416990
O1	C11	1.348662
O2	C11	1.205950
O3	C20	1.366364
O3	C23	1.374133
N4	C17	1.150162
C5	C6	1.496892
C5	C9	1.507766
C5	C7	1.525484
C5	C8	1.508209
C6	C10	1.484558
C6	H29	1.086365
C6	C7	1.509649
C7	H30	1.084564
C7	C11	1.466737
C8	H31	1.087749
C8	H33	1.091695
C8	H32	1.091259
C9	H34	1.091268
C9	H35	1.091722
C9	H36	1.089300
C10	C12	1.335552
C10	H37	1.086261
C12	C13	1.497520
C12	C14	1.498183
C13	H38	1.092742
C13	H39	1.088862
C13	H40	1.093187
C14	H43	1.089769
C14	H41	1.092903
C14	H42	1.093089
C15	H44	1.095269
C15	C17	1.464148
C15	C16	1.513071
C16	C18	1.386138
C16	C19	1.388955
C18	C20	1.387839
C18	H45	1.083684
C19	H46	1.081979
C19	C21	1.386637
C20	C22	1.389116
C21	H47	1.081681
C21	C22	1.386971
C22	H48	1.082118
C23	C25	1.386824
C23	C24	1.389234
C24	C26	1.387519
C24	H49	1.082738
C25	H50	1.082580
C25	C27	1.387945
C26	H51	1.082017
C26	C28	1.388824
C27	H52	1.082050
C27	C28	1.387960
C28	H53	1.081691

Solvation input


CPCM Dielectric	-0.03638272Eh
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	-1210.09255798	Eh
Nuclear Repulsion	2394.09711563	Eh
Electronic Energy	-3604.18967361	Eh
One Electron Energy	-6399.66429078	Eh
Two Electron Energy	2795.47461716	Eh
Potential Energy	-2414.79008741	Eh
Kinetic Energy	1204.69752943	Eh
Virial Ratio	2.00447833
Dispersion correction	-0.025194972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.95867	-29.03038	1.92829
y	25.03710	-25.30504	-0.26794
z	12.34797	-11.31313	1.03483
μ [Debye]			5.60405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09255798	Eh
Final Single Point Energy	-1210.11775295
CPCM Dielectric	-0.03638272	Eh
Nuclear Repulsion	2394.09711563	Eh
Dispersion correction	-0.025194972	Eh

Report data

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