Phenothrin_RS_CONF275_gas

Title:	Phenothrin_RS_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417114
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_CONF275_gas
O	-1.275730	1.255382	-1.199183
O	-1.540629	1.139002	1.018363
O	3.808059	0.578422	-1.102276
C	-1.834797	-1.925110	0.523089
C	-3.220036	-1.380353	0.458045
C	-2.115220	-0.732433	-0.371653
C	-1.550263	-3.214316	-0.211776
C	-1.017426	-1.772928	1.781368
C	-3.863308	-0.696871	1.607722
C	-1.625469	0.624926	-0.062969
C	-4.775206	0.269708	1.511604
C	-5.400913	0.878442	2.728854
C	-5.230492	0.843670	0.205367
C	-0.684737	2.538696	-1.054950
C	0.725022	2.464552	-0.535670
C	1.607039	1.522565	-1.049766
C	1.167547	3.358401	0.430666
C	2.914284	1.476183	-0.588198
C	2.481611	3.319454	0.868416
C	3.362320	2.372750	0.369168
C	3.526076	-0.753174	-1.047917
C	4.111635	-1.554821	-2.020035
C	2.734980	-1.319770	-0.055298
C	3.906574	-2.924260	-1.995593
C	2.537317	-2.693055	-0.046834
C	3.115456	-3.502055	-1.012722
H	-3.907554	-1.955041	-0.158603
H	-2.140085	-0.951734	-1.432815
H	-0.507037	-3.258058	-0.530590
H	-2.173008	-3.323774	-1.100568
H	-1.742058	-4.074656	0.432400
H	-1.211874	-0.849987	2.319500
H	0.047751	-1.795445	1.543879
H	-1.221716	-2.608913	2.453494
H	-3.579639	-1.039122	2.597892
H	-6.488831	0.776544	2.708189
H	-5.187045	1.948834	2.781114
H	-5.037767	0.420929	3.648087
H	-5.012403	1.913941	0.162731
H	-6.312534	0.742745	0.089600
H	-4.757162	0.375170	-0.655132
H	-1.292514	3.181512	-0.414103
H	-0.696118	2.961946	-2.060612
H	1.280470	0.818065	-1.805567
H	0.478880	4.080289	0.850725
H	2.819624	4.018001	1.622144
H	4.386141	2.323210	0.715158
H	4.726450	-1.098715	-2.784858
H	2.280793	-0.702975	0.709633
H	4.365532	-3.542333	-2.756034
H	1.928255	-3.132545	0.732942
H	2.956239	-4.571560	-0.996407

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	1.345650
O1	C14	1.420201
O2	C10	1.200313
O3	C18	1.367145
O3	C21	1.362210
C4	C5	1.489926
C4	C8	1.508151
C4	C6	1.517128
C4	C7	1.510973
C5	C9	1.484151
C5	C6	1.526046
C5	H27	1.087751
C6	H28	1.083871
C6	C10	1.475658
C7	H31	1.091757
C7	H30	1.090754
C7	H29	1.091731
C8	H34	1.091952
C8	H32	1.085917
C8	H33	1.091563
C9	C11	1.332318
C9	H35	1.085376
C11	C13	1.497656
C11	C12	1.497920
C12	H37	1.092799
C12	H36	1.092875
C12	H38	1.089120
C13	H40	1.092887
C13	H39	1.093097
C13	H41	1.088114
C14	H43	1.091158
C14	C15	1.504184
C14	H42	1.092378
C15	C16	1.389096
C15	C17	1.388740
C16	C18	1.387114
C16	H44	1.083606
C17	C19	1.385607
C17	H45	1.082513
C18	C20	1.386044
C19	C20	1.386054
C19	H46	1.081816
C20	H47	1.081838
C21	C22	1.389435
C21	C23	1.390020
C22	H48	1.082120
C22	C24	1.384923
C23	H49	1.082516
C23	C25	1.387463
C24	C26	1.387714
C24	H50	1.082094
C25	H51	1.082663
C25	C26	1.386241
C26	H52	1.081414

Total SCF energy

	Value	Units
Total Energy	-1117.84293976	Eh
Nuclear Repulsion	2319.33426005	Eh
Electronic Energy	-3437.17719980	Eh
One Electron Energy	-6127.53596869	Eh
Two Electron Energy	2690.35876889	Eh
Potential Energy	-2230.70666163	Eh
Kinetic Energy	1112.86372187	Eh
Virial Ratio	2.00447424
Dispersion correction	-0.027226977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.38468	23.95327	-0.43141
y	-9.03688	8.86755	-0.16932
z	8.57804	-8.86891	-0.29087
μ [Debye]			1.39077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84293976	Eh
Final Single Point Energy	-1117.87016673
Nuclear Repulsion	2319.33426005	Eh
Dispersion correction	-0.027226977	Eh

Report data

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