Phenothrin_RS_CONF251_gas

Title:	Phenothrin_RS_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410306
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_CONF251_gas
O	-1.466106	1.239920	-0.836022
O	-1.351628	0.837236	1.361422
O	3.554064	0.854993	-1.604135
C	-1.618702	-2.155928	0.568372
C	-3.030579	-1.690532	0.676751
C	-2.034672	-0.894053	-0.160701
C	-1.332570	-3.341302	-0.323482
C	-0.707583	-2.085010	1.769261
C	-3.600158	-1.184040	1.950658
C	-1.583074	0.450678	0.249664
C	-4.456933	-0.170788	2.070227
C	-4.994712	0.239551	3.406946
C	-4.936617	0.649548	0.912673
C	-0.954164	2.544924	-0.625588
C	0.537838	2.561997	-0.427815
C	1.348230	1.650533	-1.091230
C	1.118318	3.537998	0.373232
C	2.726581	1.713669	-0.938709
C	2.496354	3.607187	0.499073
C	3.310335	2.691613	-0.148716
C	3.303715	-0.484391	-1.570240
C	3.617752	-1.214460	-2.708798
C	2.807680	-1.124147	-0.439953
C	3.441322	-2.588963	-2.713103
C	2.634768	-2.499816	-0.460851
C	2.945427	-3.239166	-1.592621
H	-3.740699	-2.234378	0.057244
H	-2.148592	-0.999283	-1.233453
H	-0.312115	-3.300551	-0.709184
H	-2.007659	-3.382536	-1.179553
H	-1.446128	-4.275308	0.230248
H	0.326436	-1.937539	1.452920
H	-0.753959	-3.028348	2.317603
H	-0.957062	-1.281231	2.455198
H	-3.305392	-1.714479	2.851064
H	-4.613486	-0.387538	4.211766
H	-6.086140	0.188081	3.427423
H	-4.725046	1.274168	3.632742
H	-4.635157	1.693316	1.033989
H	-6.028233	0.646288	0.861342
H	-4.558588	0.301125	-0.046049
H	-1.452015	3.032561	0.215736
H	-1.214689	3.095339	-1.531504
H	0.912150	0.887726	-1.724692
H	0.491327	4.241358	0.906880
H	2.943073	4.368427	1.124781
H	4.386688	2.728102	-0.046162
H	4.002612	-0.701196	-3.580266
H	2.563996	-0.559208	0.450874
H	3.687620	-3.152730	-3.603248
H	2.260187	-2.997890	0.424122
H	2.810022	-4.312162	-1.597806

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	1.347330
O1	C14	1.417534
O2	C10	1.199583
O3	C18	1.365593
O3	C21	1.363001
C4	C5	1.490549
C4	C7	1.510757
C4	C6	1.515555
C4	C8	1.509073
C5	C9	1.484518
C5	H27	1.088039
C5	C6	1.525626
C6	H28	1.083904
C6	C10	1.476700
C7	H30	1.091010
C7	H31	1.091732
C7	H29	1.091675
C8	H33	1.092115
C8	H32	1.091336
C8	H34	1.085730
C9	H35	1.085810
C9	C11	1.332306
C11	C13	1.497658
C11	C12	1.498133
C12	H37	1.092833
C12	H38	1.092765
C12	H36	1.089178
C13	H40	1.092827
C13	H39	1.093182
C13	H41	1.087866
C14	H42	1.092461
C14	H43	1.091565
C14	C15	1.505150
C15	C16	1.388388
C15	C17	1.389680
C16	C18	1.388200
C16	H44	1.083196
C17	C19	1.385499
C17	H45	1.082873
C18	C20	1.386085
C19	C20	1.385811
C19	H46	1.081922
C20	H47	1.081843
C21	C22	1.388501
C21	C23	1.390283
C22	H48	1.082134
C22	C24	1.385787
C23	H49	1.082641
C23	C25	1.386651
C24	C26	1.387139
C24	H50	1.082060
C25	H51	1.082389
C25	C26	1.387102
C26	H52	1.081518

Total SCF energy

	Value	Units
Total Energy	-1117.84274068	Eh
Nuclear Repulsion	2326.24740894	Eh
Electronic Energy	-3444.09014962	Eh
One Electron Energy	-6141.35385768	Eh
Two Electron Energy	2697.26370806	Eh
Potential Energy	-2230.69995120	Eh
Kinetic Energy	1112.85721052	Eh
Virial Ratio	2.00447994
Dispersion correction	-0.027605755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.16329	21.69421	-0.46908
y	-10.94227	10.77579	-0.16648
z	10.82243	-11.09977	-0.27734
μ [Debye]			1.44831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84274068	Eh
Final Single Point Energy	-1117.87034644
Nuclear Repulsion	2326.24740894	Eh
Dispersion correction	-0.027605755	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License