Cyphenothrin_RR_CONF199_water

Title:	Cyphenothrin_RR_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458860
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_CONF199_water
O	-1.233346	1.776709	1.281473
O	-0.753807	2.477054	-0.786966
O	-0.105263	-2.837519	-0.208880
N	-3.859896	0.673997	2.937683
C	2.138382	1.855540	0.424316
C	1.961621	3.319298	0.144426
C	0.907571	2.591772	0.940525
C	2.021105	0.884698	-0.724702
C	3.130060	1.415759	1.472253
C	2.781285	4.347782	0.821929
C	-0.409232	2.308377	0.356230
C	3.605512	5.214711	0.225868
C	3.842891	5.279060	-1.251647
C	4.387962	6.207929	1.030709
C	-2.470429	1.269428	0.805338
C	-2.294002	0.035438	-0.052532
C	-3.236386	0.944429	2.009841
C	-1.317919	-0.896110	0.274441
C	-3.110342	-0.155284	-1.157637
C	-1.140546	-2.007858	-0.535635
C	-2.935398	-1.284930	-1.944142
C	-1.947766	-2.211865	-1.649126
C	-0.180358	-4.177858	-0.508083
C	-1.270609	-4.944858	-0.117741
C	0.900958	-4.752981	-1.157134
C	-1.269787	-6.305465	-0.388220
C	0.892947	-6.118043	-1.412035
C	-0.191681	-6.897219	-1.034669
H	1.678042	3.539897	-0.879729
H	0.898747	2.758395	2.012586
H	1.367578	1.236562	-1.520761
H	3.007317	0.723879	-1.164862
H	1.652065	-0.086343	-0.386137
H	4.132956	1.360980	1.043445
H	3.170417	2.090292	2.326947
H	2.875998	0.422051	1.845754
H	2.704656	4.383057	1.905068
H	4.896244	5.088407	-1.474109
H	3.253228	4.564537	-1.822907
H	3.624333	6.278490	-1.636415
H	5.462183	6.076911	0.875834
H	4.155249	7.231266	0.724527
H	4.187541	6.121574	2.098729
H	-3.032495	2.032445	0.256720
H	-0.680077	-0.764049	1.140205
H	-3.868029	0.575702	-1.408584
H	-3.561678	-1.437869	-2.812758
H	-1.807111	-3.072283	-2.290184
H	-2.108979	-4.491592	0.396607
H	1.742962	-4.140679	-1.454056
H	-2.117228	-6.905971	-0.084577
H	1.737847	-6.569392	-1.915390
H	-0.196219	-7.959573	-1.238747

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	1.348299
O1	C15	1.419300
O2	C11	1.205853
O3	C20	1.366352
O3	C23	1.375380
N4	C17	1.150126
C5	C6	1.500723
C5	C9	1.508312
C5	C7	1.524272
C5	C8	1.508818
C6	H29	1.085345
C6	C10	1.479405
C6	C7	1.508008
C7	H30	1.084968
C7	C11	1.468225
C8	H33	1.092583
C8	H32	1.091887
C8	H31	1.088401
C9	H35	1.089553
C9	H34	1.092098
C9	H36	1.091561
C10	H37	1.086419
C10	C12	1.336490
C12	C13	1.497845
C12	C14	1.498826
C13	H40	1.093012
C13	H38	1.093339
C13	H39	1.088386
C14	H42	1.093216
C14	H43	1.090088
C14	H41	1.093208
C15	C17	1.463947
C15	C16	1.513208
C15	H44	1.095032
C16	C18	1.388320
C16	C19	1.387099
C18	H45	1.083434
C18	C20	1.386964
C19	C21	1.387550
C19	H46	1.082314
C20	C22	1.390354
C21	C22	1.386239
C21	H47	1.081717
C22	H48	1.082154
C23	C24	1.388994
C23	C25	1.386102
C24	C26	1.387231
C24	H49	1.082990
C25	H50	1.082611
C25	C27	1.388680
C26	H51	1.082110
C26	C28	1.389382
C27	C28	1.387782
C27	H52	1.082099
C28	H53	1.081788

Solvation input


CPCM Dielectric	-0.03643695Eh
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	-1210.09298105	Eh
Nuclear Repulsion	2456.57383176	Eh
Electronic Energy	-3666.66681281	Eh
One Electron Energy	-6524.73550564	Eh
Two Electron Energy	2858.06869283	Eh
Potential Energy	-2414.78082935	Eh
Kinetic Energy	1204.68784830	Eh
Virial Ratio	2.00448675
Dispersion correction	-0.026053093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.85311	-29.48959	1.36352
y	17.75769	-18.17455	-0.41687
z	-5.04485	3.75317	-1.29169
μ [Debye]			4.89019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09298105	Eh
Final Single Point Energy	-1210.11903414
CPCM Dielectric	-0.03643695	Eh
Nuclear Repulsion	2456.57383176	Eh
Dispersion correction	-0.026053093	Eh

Report data

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