Resmethrin_RS_CONF136_gas

Title:	Resmethrin_RS_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404907
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_RS_CONF136_gas
O	2.318981	1.573749	0.229697
O	2.082780	2.076523	-1.933928
O	-1.834137	1.935164	1.427207
C	3.506076	-1.080166	-0.450159
C	2.090026	-1.296080	-0.895797
C	2.863720	-0.075702	-1.378738
C	3.823004	-0.779493	0.995235
C	4.559507	-1.946011	-1.105828
C	0.910402	-1.161648	0.000069
C	2.393532	1.295573	-1.071713
C	0.569504	-2.037642	0.946079
C	-0.667345	-1.850019	1.769719
C	1.369883	-3.263272	1.265288
C	1.631093	2.768263	0.617506
C	0.164954	2.522347	0.662828
C	-0.746476	2.422647	-0.437586
C	-0.562322	2.215375	1.761900
C	-1.938923	2.054087	0.085653
C	-3.232807	1.667279	-0.533055
C	-3.439962	0.170676	-0.473402
C	-4.395119	-0.390003	0.363960
C	-2.638508	-0.673062	-1.236749
C	-4.552954	-1.767564	0.434765
C	-2.791656	-2.047537	-1.168213
C	-3.752240	-2.599380	-0.331572
H	1.966415	-2.044237	-1.676424
H	3.183804	-0.130404	-2.413040
H	2.984000	-0.361793	1.541584
H	4.113671	-1.705672	1.495177
H	4.663447	-0.088483	1.075018
H	4.650803	-2.901353	-0.584586
H	4.323237	-2.161485	-2.148915
H	5.537062	-1.461264	-1.081552
H	0.250378	-0.316072	-0.165861
H	-1.353029	-2.691848	1.648153
H	-1.210552	-0.945890	1.499461
H	-0.420776	-1.795254	2.833590
H	1.704121	-3.249033	2.305795
H	2.248765	-3.374133	0.632988
H	0.758527	-4.162110	1.150651
H	1.883618	3.592183	-0.050464
H	2.012367	3.003915	1.610408
H	-0.524951	2.590375	-1.478685
H	-0.311838	2.155936	2.808889
H	-3.225823	2.005259	-1.571135
H	-4.063553	2.181265	-0.042814
H	-5.021097	0.254606	0.969175
H	-1.877188	-0.249714	-1.881667
H	-5.302140	-2.189576	1.091826
H	-2.154409	-2.688514	-1.762875
H	-3.873698	-3.673292	-0.276590

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	1.431939
O1	C10	1.332894
O2	C10	1.204103
O3	C18	1.350885
O3	C17	1.344638
C4	C6	1.511234
C4	C7	1.509971
C4	C8	1.513045
C4	C5	1.500137
C5	C9	1.487333
C5	H26	1.088300
C5	C6	1.523534
C6	H27	1.084079
C6	C10	1.481802
C7	H28	1.084849
C7	H30	1.090965
C7	H29	1.091896
C8	H33	1.091413
C8	H31	1.092111
C8	H32	1.091001
C9	H34	1.085432
C9	C11	1.333609
C11	C13	1.498222
C11	C12	1.497792
C12	H36	1.088835
C12	H37	1.093443
C12	H35	1.092528
C13	H39	1.088360
C13	H38	1.092965
C13	H40	1.093073
C14	H42	1.089383
C14	H41	1.090320
C14	C15	1.487310
C15	C17	1.353189
C15	C16	1.432325
C16	C18	1.353346
C16	H43	1.077540
C17	H44	1.078175
C18	C19	1.485448
C19	H45	1.091737
C19	H46	1.093004
C19	C20	1.512049
C20	C21	1.388474
C20	C22	1.391733
C21	C23	1.388380
C21	H47	1.083353
C22	H48	1.083859
C22	C24	1.384678
C23	H49	1.082175
C23	C25	1.385761
C24	H50	1.081923
C24	C25	1.388244
C25	H51	1.082156

Total SCF energy

	Value	Units
Total Energy	-1079.72454294	Eh
Nuclear Repulsion	2275.41354927	Eh
Electronic Energy	-3355.13809221	Eh
One Electron Energy	-5989.19330252	Eh
Two Electron Energy	2634.05521031	Eh
Potential Energy	-2154.64243410	Eh
Kinetic Energy	1074.91789117	Eh
Virial Ratio	2.00447165
Dispersion correction	-0.031185622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73481	-10.82004	-0.08523
y	-18.95488	18.35270	-0.60218
z	5.25585	-4.56563	0.69022
μ [Debye]			2.33830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72454294	Eh
Final Single Point Energy	-1079.75572856
Nuclear Repulsion	2275.41354927	Eh
Dispersion correction	-0.031185622	Eh

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