Resmethrin_RS_CONF51_gas

Title:	Resmethrin_RS_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415845
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_CONF51_gas
O	1.645643	0.984250	-1.587922
O	2.775411	1.606933	0.239414
O	-1.321917	1.358059	1.574679
C	4.657733	-0.787988	-0.284507
C	3.448810	-1.409577	0.326347
C	3.304035	-0.455081	-0.867303
C	5.467101	0.234313	0.475654
C	5.515596	-1.681328	-1.152229
C	2.946355	-1.053637	1.673105
C	2.593118	0.821389	-0.653493
C	1.682133	-1.238626	2.054547
C	1.222523	-0.907439	3.439601
C	0.640834	-1.771394	1.108423
C	0.721825	2.057099	-1.382537
C	-0.304065	1.690059	-0.367410
C	-1.528663	0.984355	-0.594996
C	-0.238752	1.882416	0.971357
C	-2.103656	0.810549	0.617802
C	-3.360071	0.145981	1.061825
C	-4.226377	-0.219793	-0.111937
C	-4.162779	-1.487116	-0.678217
C	-5.081674	0.722400	-0.674089
C	-4.940412	-1.810481	-1.781351
C	-5.860522	0.403909	-1.775226
C	-5.791661	-0.865191	-2.332350
H	3.265387	-2.444132	0.043708
H	3.065611	-0.932281	-1.810915
H	4.868904	0.875085	1.115127
H	6.206737	-0.275940	1.096137
H	6.009621	0.879053	-0.217803
H	6.054323	-1.099706	-1.902184
H	6.254308	-2.208521	-0.545671
H	4.924514	-2.433323	-1.676837
H	3.655583	-0.641913	2.382782
H	0.831793	-1.794260	3.945738
H	0.408603	-0.178642	3.414406
H	2.025359	-0.498330	4.051690
H	0.504250	-1.111994	0.249289
H	-0.329797	-1.870651	1.594336
H	0.911076	-2.754414	0.715907
H	0.258178	2.216546	-2.355319
H	1.247899	2.970937	-1.104164
H	-1.926288	0.654921	-1.541411
H	0.501894	2.342355	1.603854
H	-3.907048	0.807811	1.740110
H	-3.122269	-0.750484	1.644236
H	-3.497106	-2.228853	-0.252821
H	-5.134642	1.716344	-0.245916
H	-4.882307	-2.802679	-2.209256
H	-6.523481	1.147110	-2.198524
H	-6.400531	-1.115847	-3.190879

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	1.340668
O1	C14	1.430604
O2	C10	1.203160
O3	C17	1.346178
O3	C18	1.351479
C4	C6	1.510952
C4	C7	1.509311
C4	C5	1.490305
C4	C8	1.512259
C5	C9	1.480848
C5	H26	1.088041
C5	C6	1.535195
C6	C10	1.476649
C6	H27	1.083960
C7	H28	1.085060
C7	H29	1.091979
C7	H30	1.091284
C8	H31	1.091304
C8	H32	1.091577
C8	H33	1.090912
C9	C11	1.333408
C9	H34	1.084510
C11	C13	1.504425
C11	C12	1.496429
C12	H35	1.093296
C12	H37	1.089297
C12	H36	1.092815
C13	H40	1.092441
C13	H39	1.089994
C13	H38	1.091593
C14	H42	1.090571
C14	H41	1.089356
C14	C15	1.489178
C15	C16	1.431591
C15	C17	1.354092
C16	H43	1.078116
C16	C18	1.353405
C17	H44	1.077104
C18	C19	1.489089
C19	C20	1.503993
C19	H46	1.095172
C19	H45	1.094200
C20	C21	1.389541
C20	C22	1.391142
C21	H47	1.083631
C21	C23	1.387870
C22	C24	1.385837
C22	H48	1.083542
C23	H49	1.082098
C23	C25	1.386289
C24	H50	1.082148
C24	C25	1.387712
C25	H51	1.081953

Total SCF energy

	Value	Units
Total Energy	-1079.72774496	Eh
Nuclear Repulsion	2183.64356337	Eh
Electronic Energy	-3263.37130833	Eh
One Electron Energy	-5805.75167670	Eh
Two Electron Energy	2542.38036837	Eh
Potential Energy	-2154.63556077	Eh
Kinetic Energy	1074.90781581	Eh
Virial Ratio	2.00448404
Dispersion correction	-0.027391772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36268	-14.82421	-0.46153
y	-11.07053	10.58500	-0.48553
z	4.30667	-4.74730	-0.44064
μ [Debye]			2.03805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72774496	Eh
Final Single Point Energy	-1079.75513674
Nuclear Repulsion	2183.64356337	Eh
Dispersion correction	-0.027391772	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License