Phenothrin_RR_CONF668_gas

Title:	Phenothrin_RR_CONF668_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410714
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_CONF668_gas
O	0.014355	-1.634168	-1.389861
O	0.177911	-3.685129	-0.509091
O	3.531614	1.906058	0.704703
C	-2.107374	-1.389012	0.894909
C	-2.681680	-1.283263	-0.489589
C	-1.808030	-2.456899	-0.142513
C	-3.015554	-1.806263	2.025137
C	-1.036065	-0.414468	1.321099
C	-4.126306	-1.495722	-0.764183
C	-0.446392	-2.673143	-0.685532
C	-5.055359	-0.541067	-0.702247
C	-6.492116	-0.819966	-1.021719
C	-4.748249	0.874354	-0.318424
C	1.368873	-1.688051	-1.842123
C	2.315973	-1.228167	-0.770538
C	2.467815	0.135072	-0.541518
C	3.020550	-2.140028	0.005471
C	3.315457	0.581949	0.462370
C	3.878260	-1.683112	0.995356
C	4.026209	-0.327203	1.234401
C	2.517199	2.799211	0.510506
C	1.254863	2.596795	1.055413
C	2.796061	3.949211	-0.211352
C	0.269762	3.551583	0.862348
C	1.804190	4.903078	-0.387071
C	0.537305	4.706619	0.140762
H	-2.205256	-0.534638	-1.115155
H	-2.311343	-3.401290	0.037534
H	-2.437630	-2.246685	2.839358
H	-3.762462	-2.534104	1.711485
H	-3.551818	-0.942677	2.423868
H	-0.462045	-0.020214	0.485728
H	-0.335003	-0.880543	2.016553
H	-1.494381	0.433625	1.835520
H	-4.432738	-2.498167	-1.049076
H	-6.656100	-1.860300	-1.299687
H	-6.839996	-0.194141	-1.847414
H	-7.135852	-0.593719	-0.167976
H	-4.988164	1.560344	-1.134707
H	-3.704054	1.024347	-0.051169
H	-5.358036	1.183811	0.533986
H	1.402780	-1.015086	-2.698827
H	1.620594	-2.691574	-2.186800
H	1.924861	0.846539	-1.152893
H	2.891601	-3.200864	-0.159747
H	4.430259	-2.391947	1.598213
H	4.689264	0.033566	2.009609
H	1.044911	1.702234	1.627607
H	3.785569	4.092398	-0.624870
H	-0.713504	3.390527	1.284573
H	2.024159	5.801386	-0.948430
H	-0.234957	5.449712	-0.004414

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	1.429043
O1	C10	1.337100
O2	C10	1.202082
O3	C18	1.363347
O3	C21	1.365457
C4	C7	1.508743
C4	C5	1.502613
C4	C6	1.518629
C4	C8	1.509661
C5	C6	1.503711
C5	C9	1.485761
C5	H27	1.085703
C6	H28	1.085180
C6	C10	1.481786
C7	H29	1.091294
C7	H31	1.091946
C7	H30	1.089037
C8	H32	1.087557
C8	H34	1.092678
C8	H33	1.091957
C9	H35	1.086260
C9	C11	1.333545
C11	C12	1.498038
C11	C13	1.498350
C12	H38	1.092914
C12	H37	1.092909
C12	H36	1.089244
C13	H40	1.088240
C13	H39	1.092913
C13	H41	1.092798
C14	H42	1.089942
C14	C15	1.502260
C14	H43	1.090516
C15	C16	1.390657
C15	C17	1.389284
C16	C18	1.387799
C16	H44	1.083865
C17	H45	1.081341
C17	C19	1.387195
C18	C20	1.388437
C19	C20	1.384746
C19	H46	1.081936
C20	H47	1.082009
C21	C22	1.389744
C21	C23	1.386125
C22	C24	1.385395
C22	H48	1.082463
C23	H49	1.081955
C23	C25	1.387281
C24	C26	1.387939
C24	H50	1.082139
C25	H51	1.081881
C25	C26	1.386435
C26	H52	1.081504

Total SCF energy

	Value	Units
Total Energy	-1117.84444803	Eh
Nuclear Repulsion	2284.30043096	Eh
Electronic Energy	-3402.14487899	Eh
One Electron Energy	-6057.01346635	Eh
Two Electron Energy	2654.86858736	Eh
Potential Energy	-2230.71082509	Eh
Kinetic Energy	1112.86637705	Eh
Virial Ratio	2.00447320
Dispersion correction	-0.027092329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.94551	30.25462	-0.69089
y	0.72519	0.16791	0.89310
z	3.38801	-3.46650	-0.07848
μ [Debye]			2.87696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84444803	Eh
Final Single Point Energy	-1117.87154036
Nuclear Repulsion	2284.30043096	Eh
Dispersion correction	-0.027092329	Eh

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