Bioresmethrin_CONF480_gas

Title:	Bioresmethrin_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454401
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF480_gas
O	-1.548390	2.179071	0.761908
O	-2.130007	1.287426	-1.206268
O	2.218303	1.954574	-1.524319
C	-4.217998	-0.218752	0.604800
C	-3.089233	-1.132428	0.231456
C	-2.782415	0.218760	0.833228
C	-5.042379	0.398168	-0.498345
C	-5.021126	-0.523013	1.846075
C	-2.773774	-2.360108	0.993471
C	-2.135118	1.254462	-0.002597
C	-2.832711	-3.609403	0.528521
C	-2.464292	-4.776776	1.395092
C	-3.260672	-3.970740	-0.861494
C	-0.817267	3.209315	0.089057
C	0.538099	2.751203	-0.315819
C	1.706113	2.658717	0.505959
C	0.920730	2.301782	-1.534303
C	2.694521	2.172138	-0.280354
C	4.118471	1.840868	-0.019380
C	4.427674	0.370991	-0.181322
C	5.355253	-0.064251	-1.117971
C	3.786017	-0.573507	0.614388
C	5.644212	-1.415160	-1.256072
C	4.072360	-1.921797	0.481087
C	5.004046	-2.347787	-0.456286
H	-2.895332	-1.179128	-0.835100
H	-2.468418	0.227273	1.871581
H	-4.477174	0.549548	-1.414287
H	-5.887926	-0.251742	-0.730397
H	-5.446915	1.364327	-0.190033
H	-5.793781	-1.262019	1.626676
H	-4.412545	-0.920631	2.657157
H	-5.515386	0.377658	2.214241
H	-2.459793	-2.220158	2.024058
H	-1.632084	-5.338256	0.962826
H	-3.297732	-5.477582	1.487100
H	-2.172880	-4.468586	2.398455
H	-4.113596	-4.653198	-0.831660
H	-2.462003	-4.495943	-1.391088
H	-3.551309	-3.112360	-1.462761
H	-0.747559	4.017395	0.816710
H	-1.378668	3.576866	-0.770757
H	1.792831	2.925082	1.547535
H	0.382956	2.167471	-2.458266
H	4.350244	2.160830	0.999301
H	4.768148	2.425660	-0.677116
H	5.856599	0.658688	-1.750531
H	3.048477	-0.248781	1.339162
H	6.368094	-1.736981	-1.993362
H	3.564780	-2.643470	1.107952
H	5.228494	-3.401028	-0.561866

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	1.431318
O1	C10	1.335522
O2	C10	1.204133
O3	C17	1.343260
O3	C18	1.349654
C4	C5	1.499433
C4	C6	1.518056
C4	C8	1.509421
C4	C7	1.509014
C5	C6	1.510621
C5	C9	1.478979
C5	H26	1.085044
C6	H27	1.084824
C6	C10	1.479958
C7	H28	1.086887
C7	H30	1.091865
C7	H29	1.091412
C8	H32	1.089185
C8	H33	1.091351
C8	H31	1.091449
C9	H34	1.086407
C9	C11	1.334313
C11	C13	1.498618
C11	C12	1.499813
C12	H35	1.093016
C12	H37	1.089330
C12	H36	1.092802
C13	H40	1.087570
C13	H38	1.092757
C13	H39	1.092786
C14	H41	1.089647
C14	C15	1.486879
C14	H42	1.090663
C15	C17	1.353916
C15	C16	1.431129
C16	H43	1.078587
C16	C18	1.353513
C17	H44	1.077473
C18	C19	1.485086
C19	C20	1.510752
C19	H46	1.093928
C19	H45	1.092614
C20	C22	1.391745
C20	C21	1.388218
C21	C23	1.388353
C21	H47	1.083569
C22	C24	1.384791
C22	H48	1.083840
C23	H49	1.082206
C23	C25	1.385375
C24	H50	1.082317
C24	C25	1.388587
C25	H51	1.082054

Total SCF energy

	Value	Units
Total Energy	-1079.73306537	Eh
Nuclear Repulsion	2079.18652780	Eh
Electronic Energy	-3158.91959317	Eh
One Electron Energy	-5596.83797281	Eh
Two Electron Energy	2437.91837964	Eh
Potential Energy	-2154.64568295	Eh
Kinetic Energy	1074.91261758	Eh
Virial Ratio	2.00448450
Dispersion correction	-0.021881275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.86600	21.83973	-0.02627
y	-19.34443	19.22951	-0.11491
z	6.03804	-5.41221	0.62583
μ [Debye]			1.61871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73306537	Eh
Final Single Point Energy	-1079.75494664
Nuclear Repulsion	2079.1865278	Eh
Dispersion correction	-0.021881275	Eh

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