Phenothrin_RS_CONF107_gas

Title:	Phenothrin_RS_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410356
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_CONF107_gas
O	-1.281673	-0.297513	2.013598
O	-2.678614	1.218811	1.154478
O	2.959174	0.421730	-0.967415
C	-4.362046	-1.130922	0.082722
C	-3.220615	-1.045962	-0.873813
C	-2.957792	-1.107746	0.638822
C	-5.053688	-2.472072	0.188253
C	-5.314968	0.024404	0.271136
C	-2.894597	0.172795	-1.651095
C	-2.341069	0.072157	1.275837
C	-1.745128	0.367742	-2.299263
C	-1.482939	1.630692	-3.060875
C	-0.621859	-0.624359	-2.312510
C	-0.470545	0.756704	2.524981
C	0.363168	1.381885	1.440538
C	1.301383	0.601457	0.774097
C	0.189101	2.709680	1.076213
C	2.068179	1.156168	-0.239933
C	0.959807	3.255358	0.060861
C	1.903368	2.486811	-0.600116
C	3.687474	-0.560313	-0.360645
C	3.813744	-1.770264	-1.026542
C	4.332701	-0.353564	0.852808
C	4.590579	-2.777768	-0.475073
C	5.099633	-1.371795	1.396356
C	5.233282	-2.586190	0.738356
H	-2.973837	-1.978155	-1.373528
H	-2.575363	-2.053780	1.004703
H	-5.830431	-2.564470	-0.573021
H	-5.528046	-2.590548	1.164061
H	-4.360664	-3.303846	0.054047
H	-5.796369	-0.040686	1.248278
H	-6.100396	-0.027269	-0.485482
H	-4.842268	0.998611	0.206972
H	-3.643552	0.955543	-1.687755
H	-0.640388	2.169781	-2.620183
H	-2.344921	2.296449	-3.061000
H	-1.215838	1.421855	-4.099982
H	-0.761593	-1.439485	-1.605142
H	0.322982	-0.137168	-2.066566
H	-0.498773	-1.058502	-3.308511
H	0.164824	0.278327	3.270943
H	-1.078230	1.509374	3.030971
H	1.422932	-0.441946	1.040591
H	-0.562688	3.309228	1.571290
H	0.822299	4.289960	-0.224117
H	2.507388	2.904691	-1.394796
H	3.305933	-1.913723	-1.971256
H	4.239291	0.593931	1.367975
H	4.686307	-3.720415	-0.997532
H	5.602928	-1.209009	2.340286
H	5.835360	-3.375298	1.167807

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	1.342858
O1	C14	1.425067
O2	C10	1.201449
O3	C18	1.364735
O3	C21	1.364917
C4	C6	1.510534
C4	C7	1.512676
C4	C5	1.491658
C4	C8	1.509417
C5	H27	1.086093
C5	C6	1.536541
C5	C9	1.481831
C6	H28	1.084021
C6	C10	1.475909
C7	H30	1.091446
C7	H29	1.091515
C7	H31	1.090936
C8	H33	1.091805
C8	H34	1.084731
C8	H32	1.091233
C9	H35	1.083961
C9	C11	1.333943
C11	C12	1.497945
C11	C13	1.498724
C12	H36	1.093032
C12	H38	1.093023
C12	H37	1.089149
C13	H39	1.088267
C13	H40	1.091132
C13	H41	1.093457
C14	H42	1.090412
C14	C15	1.503976
C14	H43	1.091705
C15	C16	1.390489
C15	C17	1.387830
C16	C18	1.387061
C16	H44	1.083736
C17	H45	1.081548
C17	C19	1.386612
C18	C20	1.388346
C19	H46	1.081907
C19	C20	1.384869
C20	H47	1.082118
C21	C22	1.386847
C21	C23	1.389795
C22	C24	1.386598
C22	H48	1.082098
C23	C25	1.385793
C23	H49	1.082529
C24	C26	1.386427
C24	H50	1.081994
C25	C26	1.387653
C25	H51	1.082039
C26	H52	1.081489

Total SCF energy

	Value	Units
Total Energy	-1117.84310144	Eh
Nuclear Repulsion	2329.85708867	Eh
Electronic Energy	-3447.70019011	Eh
One Electron Energy	-6148.74856330	Eh
Two Electron Energy	2701.04837319	Eh
Potential Energy	-2230.71163993	Eh
Kinetic Energy	1112.86853849	Eh
Virial Ratio	2.00447004
Dispersion correction	-0.028046243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69678	19.02965	0.33288
y	-4.93515	4.38712	-0.54803
z	-8.04409	8.29050	0.24640
μ [Debye]			1.74602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84310144	Eh
Final Single Point Energy	-1117.87114768
Nuclear Repulsion	2329.85708867	Eh
Dispersion correction	-0.028046243	Eh

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