Phenothrin_RR_CONF12_gas

Title:	Phenothrin_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461504
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_CONF12_gas
O	0.750390	-2.587363	-1.118525
O	0.239828	-2.317098	1.043238
O	2.720914	1.990744	-0.518148
C	-2.707837	-2.089049	0.022046
C	-2.123488	-0.713028	0.083288
C	-1.378170	-1.804965	-0.651234
C	-3.866137	-2.334374	-0.914322
C	-2.777499	-2.913965	1.283360
C	-2.668906	0.435724	-0.682485
C	-0.080397	-2.261251	-0.113252
C	-3.669855	1.214664	-0.274015
C	-4.124151	2.389811	-1.083629
C	-4.391001	1.007491	1.021901
C	2.093074	-2.878872	-0.776963
C	2.880210	-1.656567	-0.380587
C	2.425722	-0.378544	-0.663273
C	4.102999	-1.817750	0.263200
C	3.166603	0.725264	-0.262567
C	4.854809	-0.711738	0.620725
C	4.385951	0.570651	0.373848
C	1.485753	2.364402	-0.074919
C	0.865965	3.401525	-0.760231
C	0.869739	1.787959	1.030685
C	-0.366940	3.867343	-0.332302
C	-0.365638	2.264177	1.442785
C	-0.990861	3.301249	0.769053
H	-1.677336	-0.459376	1.041732
H	-1.417057	-1.757797	-1.734324
H	-3.931938	-3.392106	-1.174986
H	-3.785109	-1.763913	-1.838551
H	-4.806735	-2.048675	-0.439488
H	-1.986248	-2.677113	1.988996
H	-2.717098	-3.980237	1.056956
H	-3.735172	-2.740446	1.778719
H	-2.181541	0.673811	-1.623217
H	-3.542221	2.504196	-1.996972
H	-4.033535	3.317738	-0.512429
H	-5.177383	2.296558	-1.360093
H	-5.471985	0.969740	0.867304
H	-4.205681	1.842834	1.703557
H	-4.093878	0.091700	1.529945
H	2.519642	-3.324986	-1.677031
H	2.141477	-3.624963	0.020371
H	1.487329	-0.221508	-1.179899
H	4.465352	-2.812262	0.494536
H	5.805171	-0.845407	1.120185
H	4.952313	1.441896	0.674427
H	1.357540	3.839457	-1.619107
H	1.340485	0.976696	1.570366
H	-0.843477	4.676313	-0.870467
H	-0.840484	1.814580	2.305217
H	-1.956052	3.662566	1.097296

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	1.344295
O1	C14	1.415783
O2	C10	1.201304
O3	C21	1.364439
O3	C18	1.365796
C4	C5	1.496211
C4	C8	1.508725
C4	C6	1.517242
C4	C7	1.509513
C5	H27	1.087201
C5	C6	1.512398
C5	C9	1.484426
C6	H28	1.084814
C6	C10	1.477104
C7	H30	1.089124
C7	H31	1.091703
C7	H29	1.091363
C8	H34	1.092075
C8	H33	1.091716
C8	H32	1.086324
C9	C11	1.332477
C9	H35	1.085904
C11	C13	1.497455
C11	C12	1.497608
C12	H36	1.089000
C12	H37	1.093403
C12	H38	1.092898
C13	H41	1.088606
C13	H40	1.093982
C13	H39	1.092635
C14	H43	1.093040
C14	C15	1.506893
C14	H42	1.091375
C15	C16	1.385573
C15	C17	1.391278
C16	H44	1.082656
C16	C18	1.388475
C17	H45	1.083453
C17	C19	1.384307
C18	C20	1.384102
C19	H46	1.081904
C19	C20	1.387551
C20	H47	1.081749
C21	C22	1.389033
C21	C23	1.390726
C22	H48	1.082173
C22	C24	1.385700
C23	H49	1.082130
C23	C25	1.386638
C24	H50	1.082193
C24	C26	1.386623
C25	H51	1.082315
C25	C26	1.385762
C26	H52	1.081613

Total SCF energy

	Value	Units
Total Energy	-1117.84527057	Eh
Nuclear Repulsion	2367.80335048	Eh
Electronic Energy	-3485.64862105	Eh
One Electron Energy	-6224.41817105	Eh
Two Electron Energy	2738.76955000	Eh
Potential Energy	-2230.71125691	Eh
Kinetic Energy	1112.86598634	Eh
Virial Ratio	2.00447429
Dispersion correction	-0.030025967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.15391	29.63327	-0.52064
y	-1.28729	1.09626	-0.19103
z	1.76404	-2.06071	-0.29667
μ [Debye]			1.59865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84527057	Eh
Final Single Point Energy	-1117.87529654
Nuclear Repulsion	2367.80335048	Eh
Dispersion correction	-0.030025967	Eh

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