Resmethrin_RR_CONF131_gas

Title:	Resmethrin_RR_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445601
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF131_gas
O	1.842160	-2.305075	-0.762421
O	1.800267	-1.340209	1.253403
O	-2.518513	-2.292098	-0.704495
C	4.067698	0.476715	0.126683
C	2.757458	1.159124	-0.094309
C	2.949229	-0.281160	-0.559206
C	5.248923	0.823672	-0.750799
C	4.476442	0.149667	1.543065
C	2.552729	2.239268	-1.078214
C	2.154066	-1.336644	0.101805
C	1.458366	2.994793	-1.199136
C	1.386836	4.084973	-2.226002
C	0.223288	2.843129	-0.365081
C	0.964704	-3.337911	-0.301143
C	-0.443991	-2.872436	-0.170685
C	-1.108981	-2.382383	0.997551
C	-1.360187	-2.791456	-1.165137
C	-2.361847	-2.046232	0.614908
C	-3.503686	-1.424955	1.334431
C	-3.690574	0.027636	0.963275
C	-2.815609	0.990760	1.455988
C	-4.712506	0.425403	0.111193
C	-2.967533	2.324628	1.114811
C	-4.864247	1.760355	-0.238247
C	-3.992178	2.713834	0.262857
H	2.151058	1.229021	0.802439
H	3.073481	-0.419602	-1.626990
H	5.727527	1.742177	-0.406172
H	4.979364	0.961852	-1.797285
H	5.993381	0.027198	-0.712638
H	5.128249	-0.725578	1.569347
H	3.629112	-0.046247	2.193997
H	5.035151	0.988947	1.961025
H	3.372243	2.436004	-1.762472
H	2.302317	4.159806	-2.811858
H	0.556975	3.919250	-2.917506
H	1.210988	5.056211	-1.756147
H	0.266363	2.015064	0.338792
H	0.022787	3.758084	0.199231
H	-0.650241	2.674554	-0.998972
H	1.324594	-3.751452	0.642533
H	1.044522	-4.115326	-1.060125
H	-0.688913	-2.283333	1.984513
H	-1.323836	-3.045957	-2.212455
H	-3.312659	-1.513730	2.405756
H	-4.423897	-1.981740	1.137753
H	-2.004924	0.691683	2.110545
H	-5.397744	-0.314868	-0.284055
H	-2.282877	3.062515	1.512560
H	-5.666051	2.054097	-0.903263
H	-4.110713	3.755542	-0.005247

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	1.334927
O1	C14	1.431592
O2	C10	1.204726
O3	C17	1.342858
O3	C18	1.351229
C4	C5	1.493736
C4	C7	1.511835
C4	C8	1.510023
C4	C6	1.515187
C5	C9	1.475362
C5	H26	1.084787
C5	C6	1.525557
C6	C10	1.477588
C6	H27	1.083867
C7	H28	1.091550
C7	H29	1.089444
C7	H30	1.090892
C8	H32	1.086307
C8	H31	1.091603
C8	H33	1.091438
C9	H34	1.085595
C9	C11	1.335317
C11	C12	1.499354
C11	C13	1.498021
C12	H36	1.092845
C12	H35	1.089464
C12	H37	1.093156
C13	H40	1.092377
C13	H39	1.093522
C13	H38	1.087651
C14	H42	1.089403
C14	H41	1.091358
C14	C15	1.489331
C15	C17	1.354588
C15	C16	1.430783
C16	H43	1.077201
C16	C18	1.352437
C17	H44	1.078410
C18	C19	1.485764
C19	C20	1.510862
C19	H45	1.091838
C19	H46	1.093380
C20	C22	1.388743
C20	C21	1.391380
C21	C23	1.385167
C21	H47	1.084021
C22	C24	1.388247
C22	H48	1.083408
C23	C25	1.388238
C23	H49	1.082329
C24	C25	1.385905
C24	H50	1.082322
C25	H51	1.082167

Total SCF energy

	Value	Units
Total Energy	-1079.73142398	Eh
Nuclear Repulsion	2160.32066148	Eh
Electronic Energy	-3240.05208546	Eh
One Electron Energy	-5759.15987682	Eh
Two Electron Energy	2519.10779135	Eh
Potential Energy	-2154.64703180	Eh
Kinetic Energy	1074.91560782	Eh
Virial Ratio	2.00448018
Dispersion correction	-0.024376995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63286	-15.58899	0.04386
y	18.69565	-18.60465	0.09100
z	-2.24567	1.83371	-0.41195
μ [Debye]			1.07813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73142398	Eh
Final Single Point Energy	-1079.75580098
Nuclear Repulsion	2160.32066148	Eh
Dispersion correction	-0.024376995	Eh

Report data

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