Cyphenothrin_RR_CONF129_water

Title:	Cyphenothrin_RR_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458830
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_CONF129_water
O	-0.955150	1.814827	0.165571
O	-1.360155	2.271906	-1.978009
O	-0.960711	-3.280843	-0.583992
N	-2.729014	1.316944	2.896100
C	1.432730	3.723060	-0.165246
C	1.865711	2.300409	-0.105349
C	0.802841	2.712893	-1.118081
C	0.644850	4.298453	0.986577
C	2.322842	4.745204	-0.830418
C	3.190716	1.830842	-0.578746
C	-0.591282	2.261782	-1.045498
C	3.506231	0.546092	-0.764316
C	2.536822	-0.575182	-0.546036
C	4.878881	0.130331	-1.194137
C	-2.295710	1.382362	0.318231
C	-2.547368	0.011257	-0.265947
C	-2.518920	1.353829	1.765824
C	-1.589873	-0.986510	-0.121840
C	-3.748459	-0.239156	-0.910600
C	-1.857071	-2.252058	-0.624562
C	-3.999408	-1.510777	-1.407236
C	-3.063249	-2.519654	-1.263154
C	0.000076	-3.371089	0.393437
C	1.252580	-3.812617	-0.007198
C	-0.269468	-3.115546	1.732219
C	2.247849	-3.995191	0.942149
C	0.740083	-3.289263	2.668284
C	1.999620	-3.727260	2.280959
H	1.470537	1.750108	0.742767
H	1.135954	2.804181	-2.145517
H	-0.070868	5.045456	0.638807
H	0.102850	3.550723	1.560758
H	1.328865	4.797666	1.675105
H	1.734980	5.605943	-1.153316
H	3.079306	5.106373	-0.130954
H	2.837024	4.351863	-1.706563
H	3.952458	2.583496	-0.758034
H	2.616389	-1.315857	-1.345042
H	2.756511	-1.103362	0.387164
H	1.498806	-0.244159	-0.501437
H	5.318364	-0.568537	-0.477060
H	4.845890	-0.393612	-2.152908
H	5.554765	0.979492	-1.295143
H	-3.000181	2.105961	-0.105442
H	-0.650688	-0.774548	0.374027
H	-4.481316	0.549328	-1.022999
H	-4.933227	-1.718613	-1.911869
H	-3.257870	-3.511599	-1.650397
H	1.444971	-4.013050	-1.053415
H	-1.251017	-2.788519	2.050929
H	3.224170	-4.339532	0.627549
H	0.532486	-3.087014	3.710729
H	2.779384	-3.862931	3.018211

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	1.416839
O1	C11	1.341215
O2	C11	1.208654
O3	C20	1.365103
O3	C23	1.373544
N4	C17	1.150228
C5	C7	1.524825
C5	C6	1.488286
C5	C9	1.509812
C5	C8	1.509479
C6	C7	1.524946
C6	C10	1.483319
C6	H29	1.085493
C7	H30	1.083938
C7	C11	1.467088
C8	H31	1.091426
C8	H32	1.087450
C8	H33	1.091403
C9	H36	1.089372
C9	H34	1.091200
C9	H35	1.091756
C10	C12	1.335877
C10	H37	1.085764
C12	C14	1.497255
C12	C13	1.498217
C13	H38	1.092401
C13	H40	1.090432
C13	H39	1.094577
C14	H41	1.093509
C14	H42	1.093090
C14	H43	1.089998
C15	C17	1.464979
C15	H44	1.095159
C15	C16	1.511464
C16	C19	1.385967
C16	C18	1.390361
C18	H45	1.082996
C18	C20	1.387709
C19	H46	1.082322
C19	C21	1.388036
C20	C22	1.390781
C21	C22	1.383830
C21	H47	1.081604
C22	H48	1.082492
C23	C25	1.389350
C23	C24	1.387163
C24	C26	1.387499
C24	H49	1.082478
C25	H50	1.082572
C25	C27	1.387656
C26	C28	1.387738
C26	H51	1.082010
C27	H52	1.081986
C27	C28	1.388631
C28	H53	1.081656

Solvation input


CPCM Dielectric	-0.03652846Eh
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	-1210.09015827	Eh
Nuclear Repulsion	2580.96792219	Eh
Electronic Energy	-3791.05808046	Eh
One Electron Energy	-6773.05508763	Eh
Two Electron Energy	2981.99700717	Eh
Potential Energy	-2414.79152106	Eh
Kinetic Energy	1204.70136279	Eh
Virial Ratio	2.00447314
Dispersion correction	-0.029442748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.89501	-25.63929	1.25572
y	11.20984	-11.19385	0.01599
z	-2.55979	2.15232	-0.40746
μ [Debye]			3.35587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09015827	Eh
Final Single Point Energy	-1210.11960102
CPCM Dielectric	-0.03652846	Eh
Nuclear Repulsion	2580.96792219	Eh
Dispersion correction	-0.029442748	Eh

Report data

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