Phenothrin_RR_CONF77_water

Title:	Phenothrin_RR_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF77_water
O	0.479060	-2.468498	-0.274074
O	-0.327563	-1.135383	-1.885505
O	3.242398	1.609783	1.120935
C	-2.209348	-0.303836	0.522112
C	-2.963678	-1.112527	-0.487235
C	-1.655358	-1.640563	0.041601
C	-2.703670	-0.279404	1.946505
C	-1.571190	0.993420	0.092576
C	-4.221654	-1.827331	-0.147568
C	-0.466834	-1.700542	-0.824780
C	-5.443489	-1.300018	-0.259337
C	-6.670711	-2.089372	0.080198
C	-5.693089	0.100963	-0.725278
C	1.730007	-2.626489	-0.938298
C	2.784330	-1.706358	-0.386039
C	2.474908	-0.446046	0.112350
C	4.109088	-2.132526	-0.402478
C	3.493066	0.379729	0.571881
C	5.114394	-1.300142	0.064632
C	4.815856	-0.036937	0.551474
C	2.228763	2.400660	0.639691
C	1.977647	2.543046	-0.719824
C	1.497510	3.119378	1.574737
C	0.981248	3.415020	-1.134936
C	0.512885	3.997432	1.143714
C	0.246859	4.146336	-0.210402
H	-2.913093	-0.715546	-1.497759
H	-1.716564	-2.439067	0.773345
H	-1.898857	0.003874	2.627388
H	-3.091649	-1.243961	2.272238
H	-3.505040	0.454634	2.057134
H	-0.655493	1.186431	0.656204
H	-2.257010	1.818726	0.293612
H	-1.330850	1.024807	-0.967741
H	-4.128185	-2.848104	0.212088
H	-6.431455	-3.099096	0.412964
H	-7.337891	-2.166607	-0.782007
H	-7.244854	-1.598952	0.870398
H	-6.278539	0.651934	0.014930
H	-6.282300	0.105149	-1.646046
H	-4.778360	0.661970	-0.910534
H	1.620966	-2.478091	-2.014234
H	2.023414	-3.663893	-0.780700
H	1.451705	-0.095353	0.157620
H	4.352763	-3.119892	-0.774974
H	6.141815	-1.638909	0.056205
H	5.597453	0.614717	0.920061
H	2.551805	1.990058	-1.452375
H	1.705238	2.998407	2.630399
H	0.785174	3.526587	-2.193300
H	-0.051554	4.561471	1.874622
H	-0.524934	4.827093	-0.543486

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	C14	1.425140
O1	C10	1.337067
O2	C10	1.209933
O3	C18	1.370156
O3	C21	1.372785
C4	C8	1.508184
C4	C7	1.507928
C4	C6	1.524675
C4	C5	1.497256
C5	C6	1.506715
C5	H27	1.086882
C5	C9	1.486211
C6	H28	1.084806
C6	C10	1.472006
C7	H31	1.092357
C7	H29	1.091592
C7	H30	1.089495
C8	H33	1.091739
C8	H32	1.092443
C8	H34	1.087668
C9	C11	1.335452
C9	H35	1.086309
C11	C12	1.498145
C11	C13	1.497381
C12	H38	1.092963
C12	H36	1.089734
C12	H37	1.092928
C13	H41	1.088934
C13	H40	1.093161
C13	H39	1.092808
C14	C15	1.504403
C14	H42	1.091582
C14	H43	1.089556
C15	C17	1.391716
C15	C16	1.390151
C16	C18	1.389143
C16	H44	1.082580
C17	H45	1.083062
C17	C19	1.386252
C18	C20	1.387011
C19	C20	1.386300
C19	H46	1.081863
C20	H47	1.082314
C21	C22	1.389825
C21	C23	1.387659
C22	H48	1.082628
C22	C24	1.387612
C23	H49	1.082685
C23	C25	1.387893
C24	H50	1.082140
C24	C26	1.388853
C25	H51	1.082108
C25	C26	1.388010
C26	H52	1.081684

Solvation input


CPCM Dielectric	-0.02922211Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85588401	Eh
Nuclear Repulsion	2292.91738468	Eh
Electronic Energy	-3410.77326868	Eh
One Electron Energy	-6075.61238936	Eh
Two Electron Energy	2664.83912067	Eh
Potential Energy	-2230.64830838	Eh
Kinetic Energy	1112.79242437	Eh
Virial Ratio	2.00455023
Dispersion correction	-0.027455745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.04742	31.39812	-0.64929
y	-0.56888	0.21644	-0.35244
z	2.18432	-1.67166	0.51266
μ [Debye]			2.28566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85588401	Eh
Final Single Point Energy	-1117.88333975
CPCM Dielectric	-0.02922211	Eh
Nuclear Repulsion	2292.91738468	Eh
Dispersion correction	-0.027455745	Eh

Report data

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