Phenothrin_RR_CONF632_octanol

Title:	Phenothrin_RR_CONF632_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461856
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_RR_CONF632_octanol
O	0.188026	-2.830695	-0.459931
O	-0.722254	-1.545760	1.123887
O	3.831432	1.731061	0.794546
C	-3.224483	-3.377410	0.544152
C	-3.405011	-2.044333	-0.116664
C	-2.123152	-2.822938	-0.343650
C	-3.958197	-4.581946	0.005169
C	-3.056323	-3.417334	2.043079
C	-4.323727	-1.834180	-1.253813
C	-0.851311	-2.317513	0.203948
C	-5.249675	-0.875485	-1.363798
C	-6.107873	-0.779062	-2.589773
C	-5.531495	0.168095	-0.326118
C	1.491650	-2.404226	-0.074286
C	1.783015	-0.980847	-0.463235
C	2.617270	-0.220835	0.345578
C	1.271712	-0.426859	-1.633117
C	2.954518	1.075019	-0.020282
C	1.602803	0.874528	-1.979139
C	2.447122	1.636551	-1.184846
C	3.734425	3.088251	0.951789
C	2.532215	3.695436	1.294433
C	4.894842	3.835650	0.819049
C	2.502091	5.066758	1.500863
C	4.852142	5.206015	1.037723
C	3.657677	5.827159	1.373528
H	-3.292817	-1.203502	0.559258
H	-2.029638	-3.315988	-1.305265
H	-4.012690	-4.596885	-1.082743
H	-4.980558	-4.610227	0.388107
H	-3.462536	-5.502341	0.320437
H	-2.631930	-2.504159	2.454216
H	-2.419595	-4.251514	2.345924
H	-4.030624	-3.562995	2.514297
H	-4.225914	-2.533653	-2.079305
H	-7.167155	-0.879746	-2.337621
H	-5.863770	-1.544707	-3.326352
H	-5.998372	0.196767	-3.070997
H	-4.927731	0.071319	0.574244
H	-6.581294	0.130394	-0.022968
H	-5.366663	1.170126	-0.731728
H	2.166345	-3.080971	-0.600549
H	1.648288	-2.553870	0.996138
H	3.012261	-0.634152	1.266660
H	0.616231	-0.999184	-2.277078
H	1.203628	1.305412	-2.888296
H	2.705268	2.645761	-1.479632
H	1.629269	3.107654	1.406197
H	5.823956	3.347155	0.553003
H	1.567230	5.541426	1.770122
H	5.759171	5.788423	0.939403
H	3.627417	6.895671	1.541504

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	1.424792
O1	C10	1.335782
O2	C10	1.207703
O3	C21	1.369708
O3	C18	1.365033
C4	C5	1.498787
C4	C8	1.508858
C4	C6	1.519395
C4	C7	1.509883
C5	H27	1.084645
C5	C9	1.476926
C5	C6	1.516875
C6	C10	1.474075
C6	H28	1.084687
C7	H31	1.091879
C7	H29	1.089378
C7	H30	1.092091
C8	H32	1.087673
C8	H33	1.092243
C8	H34	1.092028
C9	C11	1.337375
C9	H35	1.086401
C11	C12	1.499605
C11	C13	1.498420
C12	H37	1.090113
C12	H38	1.093531
C12	H36	1.093525
C13	H41	1.093506
C13	H39	1.088370
C13	H40	1.093343
C14	C15	1.504055
C14	H43	1.092125
C14	H42	1.090940
C15	C16	1.388444
C15	C17	1.391746
C16	C18	1.388102
C16	H44	1.084085
C17	C19	1.386709
C17	H45	1.082542
C18	C20	1.388877
C19	C20	1.387247
C19	H46	1.082390
C20	H47	1.082609
C21	C22	1.389744
C21	C23	1.386648
C22	C24	1.387099
C22	H48	1.083185
C23	H49	1.082895
C23	C25	1.388359
C24	C26	1.389173
C24	H50	1.082486
C25	H51	1.082390
C25	C26	1.387563
C26	H52	1.082058

Solvation input


CPCM Dielectric	-0.02620664Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.87080722	Eh
Nuclear Repulsion	2162.20082129	Eh
Electronic Energy	-3280.07162852	Eh
One Electron Energy	-5814.29865938	Eh
Two Electron Energy	2534.22703087	Eh
Potential Energy	-2230.67082061	Eh
Kinetic Energy	1112.80001339	Eh
Virial Ratio	2.00455679
Dispersion correction	-0.022674779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69534	34.04902	-0.64632
y	-10.80981	10.60740	-0.20241
z	-3.67686	2.84084	-0.83602
μ [Debye]			2.73480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87080722	Eh
Final Single Point Energy	-1117.893482
CPCM Dielectric	-0.02620664	Eh
Nuclear Repulsion	2162.20082129	Eh
Dispersion correction	-0.022674779	Eh

Report data

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