Phenothrin_RR_CONF70_gas

Title:	Phenothrin_RR_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461656
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF70_gas
O	0.355816	-2.351194	0.148654
O	-0.495841	-1.198703	-1.577531
O	3.410610	1.731655	0.750473
C	-2.220343	0.002560	0.783716
C	-3.044525	-0.898026	-0.087451
C	-1.727089	-1.397521	0.463461
C	-2.629690	0.245263	2.216716
C	-1.567104	1.206144	0.149620
C	-4.302697	-1.523416	0.358454
C	-0.591027	-1.617879	-0.454605
C	-5.425717	-1.659142	-0.351013
C	-6.626525	-2.338969	0.237039
C	-5.616438	-1.172318	-1.755410
C	1.543813	-2.649658	-0.567099
C	2.682371	-1.733334	-0.206006
C	2.469811	-0.399047	0.116930
C	3.979005	-2.232718	-0.236913
C	3.552981	0.427484	0.385121
C	5.052949	-1.401415	0.039874
C	4.849612	-0.067367	0.346389
C	2.373206	2.489265	0.292055
C	1.780366	3.356418	1.199228
C	1.955898	2.465173	-1.033482
C	0.775718	4.211952	0.774292
C	0.941110	3.316987	-1.440958
C	0.348051	4.194109	-0.544513
H	-2.994473	-0.643350	-1.140026
H	-1.774877	-2.097082	1.290923
H	-3.028546	-0.642946	2.704625
H	-3.395218	1.021437	2.268373
H	-1.773054	0.581818	2.802768
H	-1.315593	1.054653	-0.897008
H	-0.651338	1.484500	0.676354
H	-2.241652	2.062327	0.205901
H	-4.302929	-1.925426	1.367437
H	-6.451327	-2.673876	1.258747
H	-6.914274	-3.210735	-0.356168
H	-7.491919	-1.671323	0.246728
H	-5.893366	-1.997683	-2.415229
H	-4.736161	-0.695068	-2.178087
H	-6.435688	-0.450773	-1.801720
H	1.362532	-2.611024	-1.643691
H	1.801937	-3.677340	-0.307575
H	1.468541	0.007525	0.161311
H	4.151953	-3.275815	-0.472367
H	6.060011	-1.796214	0.018388
H	5.680754	0.589491	0.565469
H	2.118936	3.363333	2.226967
H	2.416974	1.791414	-1.743906
H	0.321163	4.890800	1.483778
H	0.616367	3.294816	-2.472756
H	-0.440436	4.857777	-0.872284

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	1.418704
O1	C10	1.340964
O2	C10	1.202386
O3	C18	1.361842
O3	C21	1.363938
C4	C5	1.499754
C4	C7	1.509953
C4	C8	1.509110
C4	C6	1.518581
C5	H27	1.084103
C5	C9	1.474090
C5	C6	1.512824
C6	H28	1.084603
C6	C10	1.477173
C7	H31	1.091124
C7	H30	1.091397
C7	H29	1.089062
C8	H33	1.092501
C8	H34	1.091436
C8	H32	1.087031
C9	H35	1.086121
C9	C11	1.335267
C11	C12	1.499970
C11	C13	1.498567
C12	H36	1.089378
C12	H38	1.093047
C12	H37	1.093010
C13	H39	1.092372
C13	H40	1.086881
C13	H41	1.092677
C14	C15	1.505441
C14	H42	1.092431
C14	H43	1.090922
C15	C17	1.389820
C15	C16	1.389169
C16	C18	1.388646
C16	H44	1.081579
C17	H45	1.083236
C17	C19	1.386013
C18	C20	1.388391
C19	H46	1.081897
C19	C20	1.383829
C20	H47	1.081783
C21	C23	1.389883
C21	C22	1.387940
C22	H48	1.082093
C22	C24	1.386300
C23	H49	1.082241
C23	C25	1.386152
C24	H50	1.082047
C24	C26	1.386530
C25	C26	1.387327
C25	H51	1.081923
C26	H52	1.081481

Total SCF energy

	Value	Units
Total Energy	-1117.84777990	Eh
Nuclear Repulsion	2284.71930890	Eh
Electronic Energy	-3402.56708879	Eh
One Electron Energy	-6058.10288360	Eh
Two Electron Energy	2655.53579481	Eh
Potential Energy	-2230.69847402	Eh
Kinetic Energy	1112.85069412	Eh
Virial Ratio	2.00449035
Dispersion correction	-0.026476009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75985	31.36177	-0.39809
y	-2.41989	2.26170	-0.15819
z	1.02060	-0.77149	0.24912
μ [Debye]			1.25956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8477799	Eh
Final Single Point Energy	-1117.87425591
Nuclear Repulsion	2284.7193089	Eh
Dispersion correction	-0.026476009	Eh

Report data

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