Phenothrin_RR_CONF373_gas

Title:	Phenothrin_RR_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417595
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_RR_CONF373_gas
O	-0.275827	-0.509983	1.402971
O	-0.540293	-2.716360	1.113540
O	4.286353	1.844796	-0.676899
C	-2.789295	-1.805826	-0.858677
C	-3.403788	-2.186544	0.451748
C	-2.260692	-1.201720	0.433194
C	-3.529762	-0.849503	-1.761678
C	-1.987948	-2.836713	-1.615681
C	-4.750668	-1.727372	0.881991
C	-0.952868	-1.590436	1.002781
C	-5.907174	-2.193430	0.409244
C	-7.222306	-1.692703	0.924558
C	-5.996890	-3.246956	-0.651961
C	1.022757	-0.698346	1.971410
C	2.093183	-0.630635	0.919731
C	2.669960	0.596574	0.613744
C	2.503723	-1.774223	0.243171
C	3.648204	0.681118	-0.368502
C	3.484487	-1.679930	-0.732071
C	4.056601	-0.458567	-1.047497
C	3.634102	3.037556	-0.552213
C	2.375164	3.244120	-1.103542
C	4.295340	4.067912	0.098687
C	1.782354	4.491578	-0.992822
C	3.694866	5.314577	0.193493
C	2.436202	5.530960	-0.345968
H	-3.116664	-3.173313	0.808044
H	-2.521970	-0.159677	0.583428
H	-2.831808	-0.328439	-2.419160
H	-4.093587	-0.101812	-1.205864
H	-4.238874	-1.389555	-2.392302
H	-1.503066	-3.559204	-0.964849
H	-1.216053	-2.362939	-2.225017
H	-2.647624	-3.384750	-2.291975
H	-4.779849	-0.970186	1.660499
H	-7.826870	-1.273353	0.116455
H	-7.098833	-0.923758	1.686091
H	-7.808156	-2.505752	1.360486
H	-6.560005	-2.881742	-1.514572
H	-6.534518	-4.123260	-0.280819
H	-5.021412	-3.578456	-1.002376
H	1.070127	-1.640764	2.518092
H	1.138674	0.116703	2.685933
H	2.357222	1.484526	1.150258
H	2.055490	-2.729857	0.477859
H	3.806931	-2.568531	-1.258409
H	4.822601	-0.381366	-1.807863
H	1.864230	2.439057	-1.616048
H	5.276012	3.889641	0.519858
H	0.802774	4.652200	-1.423300
H	4.214471	6.117988	0.698657
H	1.968859	6.503067	-0.267387

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	1.430008
O1	C10	1.336381
O2	C10	1.204239
O3	C21	1.365157
O3	C18	1.362530
C4	C7	1.509389
C4	C6	1.520952
C4	C8	1.509285
C4	C5	1.496583
C5	H27	1.087704
C5	C6	1.508937
C5	C9	1.486618
C6	H28	1.084753
C6	C10	1.478490
C7	H29	1.091297
C7	H30	1.088976
C7	H31	1.091871
C8	H33	1.091592
C8	H32	1.086594
C8	H34	1.092195
C9	H35	1.086396
C9	C11	1.333494
C11	C13	1.498039
C11	C12	1.498615
C12	H37	1.089245
C12	H36	1.092878
C12	H38	1.092841
C13	H40	1.093023
C13	H39	1.092967
C13	H41	1.088228
C14	H43	1.090085
C14	H42	1.090531
C14	C15	1.502140
C15	C16	1.390087
C15	C17	1.390708
C16	H44	1.083564
C16	C18	1.388854
C17	H45	1.081308
C17	C19	1.386321
C18	C20	1.388058
C19	H46	1.081949
C19	C20	1.385112
C20	H47	1.082069
C21	C22	1.389805
C21	C23	1.386557
C22	C24	1.385581
C22	H48	1.082517
C23	H49	1.082074
C23	C25	1.386986
C24	C26	1.387895
C24	H50	1.081983
C25	C26	1.386389
C25	H51	1.081965
C26	H52	1.081470

Total SCF energy

	Value	Units
Total Energy	-1117.84738706	Eh
Nuclear Repulsion	2184.72479278	Eh
Electronic Energy	-3302.57217984	Eh
One Electron Energy	-5858.15455066	Eh
Two Electron Energy	2555.58237082	Eh
Potential Energy	-2230.70127154	Eh
Kinetic Energy	1112.85388448	Eh
Virial Ratio	2.00448711
Dispersion correction	-0.023918747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.24102	35.55262	-0.68840
y	-11.62019	12.17463	0.55444
z	-6.00299	5.85311	-0.14987
μ [Debye]			2.27879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84738706	Eh
Final Single Point Energy	-1117.8713058
Nuclear Repulsion	2184.72479278	Eh
Dispersion correction	-0.023918747	Eh

Report data

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