Phenothrin_RS_CONF51_water

Title:	Phenothrin_RS_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405780
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_CONF51_water
O	-1.785092	1.717474	-1.235955
O	-1.320188	-0.434534	-1.644681
O	3.562668	1.310169	-0.529182
C	-3.822290	-0.916968	0.191421
C	-2.649310	-1.001320	1.117141
C	-2.776001	0.184303	0.167525
C	-5.151156	-0.525167	0.790666
C	-3.952641	-1.897498	-0.946007
C	-1.605776	-2.045428	0.999216
C	-1.885636	0.408849	-0.984883
C	-1.427938	-3.034157	1.881967
C	-0.341877	-4.049485	1.692726
C	-2.258673	-3.232503	3.112975
C	-0.942198	2.177140	-2.304110
C	0.372216	2.648706	-1.753188
C	1.355862	1.728134	-1.404057
C	0.602205	4.007144	-1.562594
C	2.547052	2.173873	-0.850134
C	1.806214	4.441648	-1.026844
C	2.780488	3.528207	-0.656015
C	3.283195	0.127634	0.108424
C	4.076849	-0.962540	-0.220195
C	2.300601	0.021104	1.085869
C	3.890239	-2.166950	0.442566
C	2.117603	-1.193775	1.731257
C	2.909375	-2.290638	1.416949
H	-2.871247	-0.708231	2.137966
H	-3.083839	1.105855	0.646774
H	-5.798149	-0.061692	0.043467
H	-5.033353	0.179256	1.614809
H	-5.668684	-1.405644	1.176715
H	-4.514514	-2.768743	-0.604122
H	-3.002990	-2.258403	-1.330928
H	-4.507603	-1.456626	-1.776000
H	-0.946976	-2.014939	0.140352
H	-0.759422	-5.057660	1.626457
H	0.343511	-4.056777	2.544812
H	0.242054	-3.866449	0.791165
H	-2.632985	-4.258334	3.157191
H	-3.118061	-2.567416	3.176233
H	-1.655959	-3.088110	4.014009
H	-1.481054	3.004176	-2.764115
H	-0.807502	1.401155	-3.056758
H	1.194509	0.670298	-1.571679
H	-0.159498	4.725667	-1.837992
H	1.984298	5.499144	-0.883445
H	3.717256	3.859964	-0.226769
H	4.838910	-0.864211	-0.982964
H	1.685142	0.870874	1.352310
H	4.513626	-3.014009	0.188247
H	1.352668	-1.276241	2.492492
H	2.764506	-3.232177	1.929198

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	1.336281
O1	C14	1.436217
O2	C10	1.210933
O3	C21	1.372237
O3	C18	1.371303
C4	C7	1.509466
C4	C6	1.519240
C4	C5	1.496648
C4	C8	1.507373
C5	C9	1.480889
C5	C6	1.524311
C5	H27	1.085007
C6	H28	1.083375
C6	C10	1.473504
C7	H29	1.091657
C7	H30	1.090551
C7	H31	1.091837
C8	H33	1.086395
C8	H34	1.091439
C8	H32	1.091629
C9	H35	1.082864
C9	C11	1.337333
C11	C13	1.498280
C11	C12	1.498743
C12	H36	1.093230
C12	H37	1.093554
C12	H38	1.089628
C13	H41	1.093607
C13	H40	1.088527
C13	H39	1.092883
C14	H43	1.089392
C14	H42	1.089017
C14	C15	1.501191
C15	C17	1.390890
C15	C16	1.391727
C16	H44	1.083120
C16	C18	1.387245
C17	H45	1.082733
C17	C19	1.387609
C18	C20	1.387946
C19	H46	1.081931
C19	C20	1.386037
C20	H47	1.082520
C21	C22	1.387932
C21	C23	1.390050
C22	H48	1.082692
C22	C24	1.387328
C23	C25	1.387784
C23	H49	1.082539
C24	C26	1.388098
C24	H50	1.082034
C25	C26	1.388813
C25	H51	1.082315
C26	H52	1.081611

Solvation input


CPCM Dielectric	-0.02839414Eh
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	-1117.85243576	Eh
Nuclear Repulsion	2307.52297116	Eh
Electronic Energy	-3425.37540692	Eh
One Electron Energy	-6105.23608542	Eh
Two Electron Energy	2679.86067850	Eh
Potential Energy	-2230.64873924	Eh
Kinetic Energy	1112.79630348	Eh
Virial Ratio	2.00454363
Dispersion correction	-0.026835615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.84556	20.71701	-1.12855
y	-19.20122	19.62917	0.42795
z	11.62775	-10.75786	0.86988
μ [Debye]			3.78161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85243576	Eh
Final Single Point Energy	-1117.87927137
CPCM Dielectric	-0.02839414	Eh
Nuclear Repulsion	2307.52297116	Eh
Dispersion correction	-0.026835615	Eh

Report data

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