Phenothrin_RS_CONF390_water

Title:	Phenothrin_RS_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462434
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF390_water
O	-1.960232	1.793802	-1.103018
O	-1.487912	1.240028	1.007604
O	2.601728	-0.093585	-1.997320
C	-2.194364	-1.619616	-0.158775
C	-3.342180	-1.179996	0.681295
C	-2.793776	-0.232878	-0.374749
C	-2.469283	-2.609695	-1.264803
C	-0.815627	-1.768439	0.437199
C	-3.221902	-0.938055	2.141551
C	-2.027689	0.976330	-0.042102
C	-3.967927	-0.075113	2.834478
C	-3.807637	0.086228	4.314875
C	-4.977151	0.829017	2.195069
C	-1.096856	2.923278	-1.000734
C	0.351084	2.533690	-0.875096
C	0.833924	1.377606	-1.480115
C	1.222098	3.341665	-0.155171
C	2.170950	1.040836	-1.351735
C	2.564255	3.001933	-0.050108
C	3.051194	1.848046	-0.642969
C	3.289228	-1.047778	-1.293419
C	4.184098	-1.828239	-2.014485
C	3.080819	-1.278216	0.061629
C	4.872205	-2.847449	-1.373098
C	3.785227	-2.296014	0.690997
C	4.681215	-3.084266	-0.017839
H	-4.303724	-1.588509	0.378487
H	-3.390667	-0.134316	-1.274054
H	-3.466157	-2.480854	-1.687125
H	-2.397129	-3.632143	-0.889082
H	-1.745126	-2.502760	-2.074580
H	-0.685925	-2.785252	0.810612
H	-0.614209	-1.092609	1.263650
H	-0.051771	-1.601040	-0.324139
H	-2.490483	-1.536963	2.677125
H	-3.538446	1.115224	4.567936
H	-3.039945	-0.571992	4.720028
H	-4.744422	-0.123878	4.836694
H	-5.895366	0.870787	2.784348
H	-5.242195	0.529271	1.182590
H	-4.595381	1.852857	2.146011
H	-1.394379	3.568090	-0.172413
H	-1.262112	3.478572	-1.923027
H	0.180817	0.724992	-2.047325
H	0.850701	4.234310	0.332660
H	3.238094	3.637854	0.508519
H	4.097097	1.582574	-0.553844
H	4.335221	-1.638459	-3.069942
H	2.375524	-0.682331	0.627431
H	5.568768	-3.453141	-1.938174
H	3.622128	-2.474129	1.746002
H	5.225611	-3.874980	0.480849

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	1.341027
O1	C14	1.425341
O2	C10	1.209454
O3	C21	1.370627
O3	C18	1.374504
C4	C8	1.509387
C4	C5	1.488780
C4	C7	1.509680
C4	C6	1.526100
C5	C9	1.485042
C5	H27	1.087724
C5	C6	1.520858
C6	H28	1.083856
C6	C10	1.469601
C7	H31	1.091594
C7	H30	1.091683
C7	H29	1.090281
C8	H33	1.086433
C8	H32	1.090948
C8	H34	1.091391
C9	C11	1.334680
C9	H35	1.086510
C11	C12	1.497765
C11	C13	1.498275
C12	H36	1.093314
C12	H38	1.092706
C12	H37	1.089382
C13	H40	1.088673
C13	H41	1.093802
C13	H39	1.091839
C14	H42	1.091063
C14	H43	1.089167
C14	C15	1.504691
C15	C16	1.391299
C15	C17	1.389166
C16	C18	1.384751
C16	H44	1.083596
C17	H45	1.082927
C17	C19	1.388467
C18	C20	1.388800
C19	H46	1.081905
C19	C20	1.385658
C20	H47	1.082743
C21	C23	1.390213
C21	C22	1.389190
C22	H48	1.082979
C22	C24	1.386960
C23	C25	1.388599
C23	H49	1.082891
C24	C26	1.388988
C24	H50	1.082300
C25	H51	1.082295
C25	C26	1.388014
C26	H52	1.081797

Solvation input


CPCM Dielectric	-0.03215913Eh
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	-1117.85212649	Eh
Nuclear Repulsion	2305.46533242	Eh
Electronic Energy	-3423.31745890	Eh
One Electron Energy	-6101.39063954	Eh
Two Electron Energy	2678.07318064	Eh
Potential Energy	-2230.65471612	Eh
Kinetic Energy	1112.80258964	Eh
Virial Ratio	2.00453768
Dispersion correction	-0.026943645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69764	18.31230	-0.38534
y	-8.29760	8.26283	-0.03477
z	12.62420	-12.88475	-0.26055
μ [Debye]			1.18565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85212649	Eh
Final Single Point Energy	-1117.87907013
CPCM Dielectric	-0.03215913	Eh
Nuclear Repulsion	2305.46533242	Eh
Dispersion correction	-0.026943645	Eh

Report data

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