Phenothrin_RS_CONF126_gas

Title:	Phenothrin_RS_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410345
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_CONF126_gas
O	-1.987102	1.390779	-1.803668
O	-1.027009	-0.567953	-1.315908
O	3.370998	1.116045	0.061905
C	-3.829119	-1.386955	-0.236817
C	-3.130010	-0.748231	0.920624
C	-3.190441	-0.029181	-0.432584
C	-5.340255	-1.378797	-0.198538
C	-3.275327	-2.623580	-0.901627
C	-1.878558	-1.273847	1.497499
C	-1.955893	0.190445	-1.211169
C	-1.395576	-0.989573	2.710547
C	-0.136666	-1.637492	3.204945
C	-2.012282	-0.030383	3.684369
C	-0.793648	1.819406	-2.463111
C	0.236516	2.257307	-1.461250
C	1.351780	1.470355	-1.213234
C	0.040896	3.428218	-0.736680
C	2.252083	1.837833	-0.221550
C	0.956560	3.800929	0.232671
C	2.058097	3.004702	0.503518
C	3.372814	-0.247316	0.007695
C	4.578847	-0.846138	-0.333209
C	2.265474	-1.025934	0.324271
C	4.678425	-2.227584	-0.355400
C	2.378806	-2.407356	0.281117
C	3.578143	-3.016621	-0.054088
H	-3.796331	-0.292064	1.644206
H	-3.878955	0.806897	-0.472660
H	-5.713593	-2.248866	0.344647
H	-5.757877	-1.410812	-1.206519
H	-5.733514	-0.488877	0.294888
H	-3.574944	-3.507879	-0.336362
H	-2.194067	-2.630295	-0.993002
H	-3.685695	-2.722564	-1.908087
H	-1.316317	-1.971923	0.890098
H	-0.313410	-2.174814	4.140501
H	0.636620	-0.893719	3.413703
H	0.273695	-2.346894	2.487939
H	-2.283621	-0.541657	4.611461
H	-2.901270	0.470663	3.308467
H	-1.293742	0.745918	3.957844
H	-1.110201	2.654937	-3.087247
H	-0.405624	1.035012	-3.115168
H	1.495513	0.556937	-1.775321
H	-0.828439	4.044971	-0.927936
H	0.808396	4.713185	0.795248
H	2.770189	3.281129	1.269874
H	5.431007	-0.224404	-0.574603
H	1.317718	-0.574560	0.588736
H	5.621390	-2.687718	-0.619915
H	1.511490	-3.011465	0.513259
H	3.654184	-4.095070	-0.081842

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	1.338966
O1	C14	1.429307
O2	C10	1.203729
O3	C21	1.364440
O3	C18	1.361358
C4	C7	1.511643
C4	C5	1.495457
C4	C8	1.509271
C4	C6	1.513203
C5	C9	1.474852
C5	C6	1.533576
C5	H27	1.084271
C6	H28	1.083828
C6	C10	1.475987
C7	H29	1.091536
C7	H30	1.091540
C7	H31	1.090908
C8	H33	1.085135
C8	H34	1.091403
C8	H32	1.091458
C9	C11	1.336252
C9	H35	1.082756
C11	C13	1.499567
C11	C12	1.499694
C12	H38	1.088919
C12	H36	1.093260
C12	H37	1.093046
C13	H39	1.092944
C13	H40	1.087497
C13	H41	1.092580
C14	H43	1.091336
C14	H42	1.089892
C14	C15	1.502239
C15	C17	1.390792
C15	C16	1.387306
C16	H44	1.082097
C16	C18	1.388893
C17	C19	1.384556
C17	H45	1.082916
C18	C20	1.387421
C19	C20	1.385900
C19	H46	1.081969
C20	H47	1.082030
C21	C23	1.390204
C21	C22	1.388999
C22	C24	1.385208
C22	H48	1.082128
C23	H49	1.082553
C23	C25	1.386735
C24	H50	1.082070
C24	C26	1.387079
C25	C26	1.386353
C25	H51	1.082162
C26	H52	1.081483

Total SCF energy

	Value	Units
Total Energy	-1117.84468914	Eh
Nuclear Repulsion	2339.58319781	Eh
Electronic Energy	-3457.42788695	Eh
One Electron Energy	-6168.19389441	Eh
Two Electron Energy	2710.76600747	Eh
Potential Energy	-2230.70236604	Eh
Kinetic Energy	1112.85767690	Eh
Virial Ratio	2.00448127
Dispersion correction	-0.027061170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.52956	18.73238	-0.79719
y	-12.13781	12.33346	0.19564
z	11.81774	-11.63504	0.18270
μ [Debye]			2.13747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84468914	Eh
Final Single Point Energy	-1117.87175031
Nuclear Repulsion	2339.58319781	Eh
Dispersion correction	-0.027061170	Eh

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