Phenothrin_RS_CONF261_water

Title:	Phenothrin_RS_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416784
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_RS_CONF261_water
O	-1.286179	1.090976	-1.192066
O	-1.286623	1.025882	1.040107
O	3.829780	0.598427	-0.899960
C	-1.838835	-2.030558	0.705557
C	-3.176820	-1.382519	0.696468
C	-2.071067	-0.855875	-0.229333
C	-1.711213	-3.364343	0.007600
C	-0.932248	-1.914494	1.905227
C	-3.698335	-0.587675	1.832510
C	-1.511520	0.484994	-0.018449
C	-4.645204	0.345024	1.699012
C	-5.190822	1.090461	2.876152
C	-5.209172	0.705315	0.352964
C	-0.739567	2.409534	-1.159145
C	0.668812	2.444310	-0.634960
C	1.584019	1.472834	-1.025105
C	1.067563	3.463988	0.221034
C	2.879486	1.514558	-0.530074
C	2.375472	3.512920	0.681098
C	3.286753	2.532605	0.320699
C	3.504104	-0.726953	-1.041323
C	2.608045	-1.372670	-0.197351
C	4.167529	-1.427352	-2.039229
C	2.378260	-2.730631	-0.368291
C	3.935082	-2.786858	-2.190337
C	3.037035	-3.443996	-1.360850
H	-3.942195	-1.906601	0.128502
H	-2.188291	-1.120771	-1.273190
H	-1.968424	-4.177364	0.689399
H	-0.687735	-3.529530	-0.335144
H	-2.369643	-3.436287	-0.858914
H	-1.135887	-2.738903	2.591430
H	-1.047011	-0.990454	2.464054
H	0.113805	-1.992686	1.602326
H	-3.310273	-0.805812	2.822709
H	-5.016054	2.164553	2.772869
H	-4.743052	0.763963	3.814578
H	-6.273444	0.962324	2.953522
H	-5.931656	1.517943	0.423122
H	-5.717271	-0.142267	-0.113122
H	-4.427215	1.020871	-0.341731
H	-1.381536	3.078667	-0.582238
H	-0.769367	2.740820	-2.197448
H	1.286550	0.684938	-1.706715
H	0.354091	4.216468	0.532521
H	2.684554	4.308143	1.346433
H	4.302403	2.555337	0.694158
H	2.094269	-0.835506	0.589944
H	4.864724	-0.912481	-2.687910
H	1.681200	-3.233274	0.289929
H	4.456089	-3.330418	-2.967381
H	2.853795	-4.502893	-1.483962

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	C10	1.339914
O1	C14	1.427748
O2	C10	1.209826
O3	C21	1.372108
O3	C18	1.370828
C4	C5	1.486688
C4	C8	1.508171
C4	C6	1.519155
C4	C7	1.510766
C5	C9	1.481333
C5	C6	1.535302
C5	H27	1.087679
C6	H28	1.083305
C6	C10	1.468160
C7	H29	1.091792
C7	H31	1.090666
C7	H30	1.091910
C8	H32	1.091785
C8	H33	1.085960
C8	H34	1.091829
C9	H35	1.085666
C9	C11	1.335781
C11	C12	1.496340
C11	C13	1.503235
C12	H36	1.093108
C12	H38	1.092921
C12	H37	1.089836
C13	H40	1.092610
C13	H41	1.092535
C13	H39	1.089619
C14	H43	1.090281
C14	C15	1.503167
C14	H42	1.092101
C15	C17	1.389774
C15	C16	1.390533
C16	C18	1.387455
C16	H44	1.083448
C17	H45	1.082725
C17	C19	1.387328
C18	C20	1.387840
C19	H46	1.081934
C19	C20	1.386123
C20	H47	1.082374
C21	C23	1.387987
C21	C22	1.390022
C22	C24	1.387833
C22	H48	1.082749
C23	H49	1.082571
C23	C25	1.387488
C24	H50	1.082495
C24	C26	1.388541
C25	C26	1.387936
C25	H51	1.081990
C26	H52	1.081664

Solvation input


CPCM Dielectric	-0.03289107Eh
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	-1117.85168540	Eh
Nuclear Repulsion	2320.60533650	Eh
Electronic Energy	-3438.45702190	Eh
One Electron Energy	-6131.33430736	Eh
Two Electron Energy	2692.87728546	Eh
Potential Energy	-2230.65288018	Eh
Kinetic Energy	1112.80119478	Eh
Virial Ratio	2.00453854
Dispersion correction	-0.027284217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.78032	23.79654	-0.98378
y	-9.13929	8.57654	-0.56276
z	8.69254	-9.48798	-0.79543
μ [Debye]			3.51948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8516854	Eh
Final Single Point Energy	-1117.87896962
CPCM Dielectric	-0.03289107	Eh
Nuclear Repulsion	2320.6053365	Eh
Dispersion correction	-0.027284217	Eh

Report data

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