Resmethrin_RS_CONF71_gas

Title:	Resmethrin_RS_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444986
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_CONF71_gas
O	2.158034	1.991155	-0.025123
O	2.224971	0.298760	1.434696
O	-2.157537	1.505762	-1.063197
C	4.956977	-0.449907	0.223681
C	3.971974	-0.993659	-0.753485
C	3.873191	0.466959	-0.298271
C	4.977282	-0.927722	1.655139
C	6.340644	-0.147692	-0.306958
C	2.928352	-1.981629	-0.386514
C	2.690405	0.875751	0.486867
C	1.784947	-2.147177	-1.052191
C	0.777722	-3.172178	-0.630640
C	1.393613	-1.317720	-2.236246
C	0.960597	2.488084	0.578328
C	-0.260606	1.823678	0.047595
C	-0.738793	0.497735	0.305178
C	-1.169814	2.375401	-0.790305
C	-1.888845	0.363275	-0.395396
C	-2.867527	-0.747565	-0.521655
C	-4.191149	-0.432553	0.133031
C	-5.301559	-0.088950	-0.626774
C	-4.310247	-0.462857	1.519018
C	-6.511479	0.211607	-0.016712
C	-5.516464	-0.166162	2.131912
C	-6.622672	0.171805	1.364211
H	4.337970	-1.085808	-1.772806
H	4.188195	1.202945	-1.029061
H	5.420875	-0.167830	2.300620
H	3.994641	-1.158663	2.052632
H	5.598114	-1.822791	1.729529
H	6.823731	0.632654	0.283716
H	6.971223	-1.037620	-0.263526
H	6.317660	0.188809	-1.344591
H	3.120631	-2.609646	0.476746
H	0.574887	-3.884283	-1.434456
H	-0.177125	-2.697167	-0.388341
H	1.102926	-3.734258	0.243659
H	1.187480	-1.949022	-3.103914
H	2.153105	-0.593061	-2.520510
H	0.476668	-0.762827	-2.022696
H	0.944154	3.550584	0.335965
H	1.015863	2.390559	1.663710
H	-0.273590	-0.246598	0.929865
H	-1.238179	3.347432	-1.252340
H	-2.424461	-1.633751	-0.062145
H	-3.024073	-0.993579	-1.575878
H	-5.221202	-0.055220	-1.706745
H	-3.447736	-0.718330	2.123640
H	-7.367741	0.477829	-0.622663
H	-5.594583	-0.199461	3.210909
H	-7.565721	0.403105	1.841660

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	1.430016
O1	C10	1.337789
O2	C10	1.203298
O3	C18	1.350344
O3	C17	1.344001
C4	C8	1.512431
C4	C6	1.512504
C4	C7	1.509235
C4	C5	1.490218
C5	C9	1.483206
C5	H26	1.086950
C5	C6	1.533096
C6	H27	1.083954
C6	C10	1.477341
C7	H29	1.084858
C7	H30	1.091840
C7	H28	1.091264
C8	H31	1.091425
C8	H33	1.091074
C8	H32	1.091553
C9	C11	1.333382
C9	H34	1.084709
C11	C13	1.497707
C11	C12	1.497610
C12	H35	1.092866
C12	H36	1.093653
C12	H37	1.089078
C13	H39	1.087550
C13	H38	1.092649
C13	H40	1.092839
C14	H41	1.089916
C14	H42	1.091155
C14	C15	1.488103
C15	C16	1.432877
C15	C17	1.353933
C16	C18	1.353330
C16	H43	1.077348
C17	H44	1.078422
C18	C19	1.485842
C19	H45	1.092146
C19	H46	1.093808
C19	C20	1.509908
C20	C22	1.391425
C20	C21	1.388660
C21	H47	1.083482
C21	C23	1.387954
C22	C24	1.385145
C22	H48	1.083863
C23	C25	1.385964
C23	H49	1.082236
C24	C25	1.388266
C24	H50	1.082334
C25	H51	1.082034

Total SCF energy

	Value	Units
Total Energy	-1079.72892351	Eh
Nuclear Repulsion	2156.00323441	Eh
Electronic Energy	-3235.73215792	Eh
One Electron Energy	-5750.45018694	Eh
Two Electron Energy	2514.71802901	Eh
Potential Energy	-2154.64614204	Eh
Kinetic Energy	1074.91721853	Eh
Virial Ratio	2.00447635
Dispersion correction	-0.026194664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04357	-16.91448	0.12909
y	-12.45162	12.59551	0.14389
z	-2.41808	1.98138	-0.43670
μ [Debye]			1.21389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72892351	Eh
Final Single Point Energy	-1079.75511817
Nuclear Repulsion	2156.00323441	Eh
Dispersion correction	-0.026194664	Eh

Report data

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