Phenothrin_RR_CONF158_gas

Title:	Phenothrin_RR_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417657
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_CONF158_gas
O	0.140891	-2.174382	0.564726
O	-0.532699	-1.780551	-1.539999
O	3.045217	1.884225	0.926311
C	-2.336941	0.324355	-0.031300
C	-3.159824	-0.842961	-0.462130
C	-1.884860	-1.089586	0.311386
C	-2.802161	1.151048	1.143968
C	-1.604983	1.136869	-1.070321
C	-4.481127	-1.127592	0.156257
C	-0.719048	-1.702429	-0.355814
C	-4.938139	-2.326794	0.519256
C	-6.298630	-2.487265	1.128247
C	-4.162459	-3.597348	0.351786
C	1.387457	-2.682691	0.132051
C	2.487883	-1.658155	0.234338
C	2.232049	-0.327074	0.519403
C	3.804740	-2.073489	0.047567
C	3.284053	0.577215	0.605525
C	4.845146	-1.167671	0.148085
C	4.593090	0.169575	0.423242
C	2.219113	2.620074	0.129832
C	2.122241	2.415739	-1.241570
C	1.496306	3.637113	0.740655
C	1.303495	3.242855	-1.995665
C	0.685591	4.457465	-0.027454
C	0.583604	4.265947	-1.397714
H	-3.079436	-1.080269	-1.520778
H	-1.997751	-1.362322	1.354505
H	-3.294570	0.550875	1.909072
H	-3.508209	1.917912	0.818101
H	-1.956487	1.660483	1.608861
H	-2.252799	1.939383	-1.428372
H	-1.299256	0.549661	-1.932621
H	-0.714288	1.607639	-0.649806
H	-5.132997	-0.269803	0.298648
H	-6.929643	-3.136053	0.516125
H	-6.811811	-1.533650	1.244293
H	-6.234491	-2.956432	2.113130
H	-3.969802	-4.066937	1.319851
H	-3.208735	-3.452019	-0.149563
H	-4.737023	-4.320069	-0.232621
H	1.322423	-3.060372	-0.891016
H	1.611658	-3.527111	0.786634
H	1.223389	0.024205	0.693839
H	4.017464	-3.113666	-0.169646
H	5.864786	-1.500896	0.007427
H	5.398663	0.887147	0.503163
H	2.680086	1.622424	-1.721701
H	1.581574	3.783323	1.809498
H	1.231246	3.080905	-3.062985
H	0.126020	5.249405	0.452825
H	-0.052784	4.905977	-1.993388

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	1.414041
O1	C10	1.345224
O2	C10	1.201301
O3	C18	1.366829
O3	C21	1.363195
C4	C6	1.523496
C4	C7	1.510333
C4	C8	1.508478
C4	C5	1.491770
C5	C6	1.511517
C5	H27	1.087894
C5	C9	1.486358
C6	C10	1.476432
C6	H28	1.084079
C7	H29	1.089981
C7	H31	1.091244
C7	H30	1.092142
C8	H34	1.091694
C8	H33	1.087126
C8	H32	1.091739
C9	C11	1.333684
C9	H35	1.086744
C11	C12	1.499185
C11	C13	1.498010
C12	H36	1.092610
C12	H37	1.089129
C12	H38	1.092806
C13	H40	1.087226
C13	H41	1.092694
C13	H39	1.093060
C14	C15	1.507008
C14	H42	1.092492
C14	H43	1.091691
C15	C16	1.385096
C15	C17	1.393377
C16	C18	1.389917
C16	H44	1.082229
C17	H45	1.083698
C17	C19	1.383132
C18	C20	1.383104
C19	H46	1.081892
C19	C20	1.388334
C20	H47	1.081779
C21	C23	1.389217
C21	C22	1.389921
C22	C24	1.386768
C22	H48	1.082158
C23	H49	1.082161
C23	C25	1.385723
C24	C26	1.386545
C24	H50	1.081952
C25	C26	1.387333
C25	H51	1.082107
C26	H52	1.081414

Total SCF energy

	Value	Units
Total Energy	-1117.84652532	Eh
Nuclear Repulsion	2300.65004656	Eh
Electronic Energy	-3418.49657188	Eh
One Electron Energy	-6089.97804180	Eh
Two Electron Energy	2671.48146992	Eh
Potential Energy	-2230.69283263	Eh
Kinetic Energy	1112.84630732	Eh
Virial Ratio	2.00449318
Dispersion correction	-0.027324921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.93901	27.67839	-0.26061
y	-5.02248	4.80229	-0.22019
z	1.50690	-1.17299	0.33392
μ [Debye]			1.21344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84652532	Eh
Final Single Point Energy	-1117.87385024
Nuclear Repulsion	2300.65004656	Eh
Dispersion correction	-0.027324921	Eh

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