Bioresmethrin_CONF126_gas

Title:	Bioresmethrin_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454317
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_CONF126_gas
O	-1.356601	1.585582	0.097185
O	-1.171575	0.430058	2.003414
O	2.712481	-0.152236	0.076215
C	-3.330489	-1.387702	0.622081
C	-3.975433	-0.494680	1.636716
C	-3.075680	0.110987	0.590202
C	-2.257010	-2.347825	1.071419
C	-4.172885	-1.924181	-0.509982
C	-5.428426	-0.181866	1.630167
C	-1.778539	0.693586	0.997417
C	-6.382949	-0.997990	2.078319
C	-7.826209	-0.595048	2.069329
C	-6.101526	-2.362250	2.629877
C	-0.084017	2.192875	0.335720
C	1.038866	1.296524	-0.045750
C	1.528896	1.033140	-1.364369
C	1.798009	0.538076	0.778886
C	2.545141	0.150342	-1.228859
C	3.487468	-0.464369	-2.200819
C	4.878109	0.115064	-2.092655
C	5.808522	-0.422485	-1.210559
C	5.236365	1.226200	-2.847779
C	7.071332	0.137933	-1.087574
C	6.498051	1.787891	-2.729418
C	7.420150	1.244976	-1.846848
H	-3.517191	-0.539884	2.621944
H	-3.562735	0.633931	-0.226128
H	-1.674456	-1.970988	1.908076
H	-2.716538	-3.289715	1.379552
H	-1.567134	-2.572767	0.255729
H	-4.684721	-2.839245	-0.205040
H	-4.936711	-1.218348	-0.833447
H	-3.547770	-2.164693	-1.371630
H	-5.717759	0.794683	1.252353
H	-8.242932	-0.602751	3.079539
H	-8.425618	-1.293987	1.480555
H	-7.971310	0.402297	1.656214
H	-6.658893	-3.125122	2.080690
H	-6.426114	-2.432975	3.671161
H	-5.046237	-2.624919	2.590835
H	0.002042	2.505074	1.377568
H	-0.086628	3.088845	-0.284419
H	1.169418	1.456565	-2.288833
H	1.780220	0.387233	1.845666
H	3.090805	-0.297457	-3.203567
H	3.520523	-1.548115	-2.057412
H	5.543459	-1.285682	-0.612036
H	4.518710	1.658398	-3.535331
H	7.784792	-0.291669	-0.396422
H	6.761644	2.650511	-3.327417
H	8.405784	1.681418	-1.753251

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	1.430096
O1	C10	1.335704
O2	C10	1.204111
O3	C17	1.344074
O3	C18	1.350102
C4	C7	1.508674
C4	C8	1.509638
C4	C5	1.497640
C4	C6	1.520530
C5	H26	1.087522
C5	C9	1.486299
C5	C6	1.507176
C6	H27	1.084937
C6	C10	1.479128
C7	H29	1.092368
C7	H30	1.091732
C7	H28	1.086909
C8	H33	1.091353
C8	H31	1.091928
C8	H32	1.089156
C9	H34	1.086326
C9	C11	1.333421
C11	C12	1.498480
C11	C13	1.498206
C12	H36	1.092914
C12	H37	1.089227
C12	H35	1.092814
C13	H40	1.088188
C13	H39	1.092992
C13	H38	1.092812
C14	H41	1.091019
C14	H42	1.089652
C14	C15	1.486550
C15	C17	1.353354
C15	C16	1.431173
C16	H43	1.078493
C16	C18	1.352941
C17	H44	1.077539
C18	C19	1.486794
C19	H46	1.093693
C19	H45	1.091194
C19	C20	1.510405
C20	C21	1.390223
C20	C22	1.390389
C21	C23	1.387041
C21	H47	1.083327
C22	C24	1.386130
C22	H48	1.083767
C23	H49	1.082254
C23	C25	1.386981
C24	H50	1.082219
C24	C25	1.387066
C25	H51	1.081996

Total SCF energy

	Value	Units
Total Energy	-1079.73219187	Eh
Nuclear Repulsion	2037.55793209	Eh
Electronic Energy	-3117.29012397	Eh
One Electron Energy	-5513.55994370	Eh
Two Electron Energy	2396.26981974	Eh
Potential Energy	-2154.64851631	Eh
Kinetic Energy	1074.91632444	Eh
Virial Ratio	2.00448023
Dispersion correction	-0.022832374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.59357	30.18669	-0.40688
y	-12.67174	12.60937	-0.06237
z	4.29814	-4.88466	-0.58652
μ [Debye]			1.82132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73219187	Eh
Final Single Point Energy	-1079.75502424
Nuclear Repulsion	2037.55793209	Eh
Dispersion correction	-0.022832374	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License