Resmethrin_RR_CONF754_gas

Title:	Resmethrin_RR_CONF754_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405382
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_CONF754_gas
O	1.174155	-1.054063	-1.470794
O	1.024655	1.168460	-1.241703
O	-2.392918	-2.029014	1.006683
C	3.667564	0.673839	0.412570
C	3.968111	1.307984	-0.903023
C	3.108359	0.060216	-0.860364
C	4.735898	-0.137459	1.105022
C	2.752835	1.393470	1.374428
C	5.310787	1.268053	-1.534111
C	1.673578	0.153157	-1.200631
C	5.540162	1.448302	-2.835781
C	6.928782	1.425888	-3.398641
C	4.449175	1.685462	-3.835159
C	-0.216826	-1.145377	-1.794324
C	-1.076601	-1.210769	-0.582572
C	-1.443174	-0.154418	0.312482
C	-1.686115	-2.318240	-0.098163
C	-2.238760	-0.710728	1.255205
C	-2.956641	-0.150665	2.428891
C	-4.457853	-0.202227	2.272886
C	-5.097591	0.650263	1.378391
C	-5.222527	-1.104150	3.000497
C	-6.473000	0.607250	1.221457
C	-6.601098	-1.151951	2.845238
C	-7.230170	-0.294846	1.956659
H	3.395144	2.210794	-1.097335
H	3.584713	-0.864021	-1.166504
H	5.359858	-0.694488	0.406402
H	4.283061	-0.858880	1.787094
H	5.390170	0.508768	1.694001
H	2.200625	0.683702	1.993519
H	2.030615	2.030669	0.870044
H	3.343465	2.024362	2.041395
H	6.161865	1.104836	-0.879586
H	7.679746	1.238123	-2.632170
H	7.028847	0.652702	-4.164556
H	7.172898	2.375047	-3.882351
H	4.474260	0.924825	-4.619625
H	3.454293	1.675422	-3.394679
H	4.584464	2.648316	-4.334532
H	-0.309281	-2.067260	-2.368372
H	-0.510254	-0.315086	-2.438731
H	-1.145709	0.878801	0.249016
H	-1.705047	-3.343194	-0.433072
H	-2.627766	0.882624	2.557049
H	-2.661740	-0.682301	3.338298
H	-4.510529	1.351415	0.796573
H	-4.736455	-1.777896	3.695857
H	-6.956487	1.279912	0.525030
H	-7.183145	-1.860686	3.419789
H	-8.304904	-0.328466	1.835732

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	1.334088
O1	C14	1.431027
O2	C10	1.205665
O3	C18	1.350335
O3	C17	1.343096
C4	C7	1.509646
C4	C6	1.519738
C4	C5	1.491058
C4	C8	1.509890
C5	C9	1.484131
C5	H26	1.086791
C5	C6	1.515889
C6	C10	1.477503
C6	H27	1.083904
C7	H28	1.089806
C7	H29	1.091207
C7	H30	1.092052
C8	H33	1.091656
C8	H32	1.087211
C8	H31	1.091778
C9	C11	1.333959
C9	H34	1.085991
C11	C12	1.498526
C11	C13	1.498417
C12	H35	1.089349
C12	H37	1.092918
C12	H36	1.092911
C13	H40	1.093053
C13	H39	1.088078
C13	H38	1.092971
C14	C15	1.487223
C14	H41	1.089930
C14	H42	1.091212
C15	C17	1.353755
C15	C16	1.432262
C16	H43	1.077058
C16	C18	1.353205
C17	H44	1.078449
C18	C19	1.485450
C19	C20	1.510177
C19	H45	1.091911
C19	H46	1.093903
C20	C21	1.391447
C20	C22	1.388384
C21	C23	1.385001
C21	H47	1.083867
C22	H48	1.083386
C22	C24	1.388110
C23	C25	1.388382
C23	H49	1.082240
C24	H50	1.082217
C24	C25	1.385617
C25	H51	1.082038

Total SCF energy

	Value	Units
Total Energy	-1079.73274233	Eh
Nuclear Repulsion	2051.88519245	Eh
Electronic Energy	-3131.61793477	Eh
One Electron Energy	-5542.15052846	Eh
Two Electron Energy	2410.53259369	Eh
Potential Energy	-2154.64402854	Eh
Kinetic Energy	1074.91128622	Eh
Virial Ratio	2.00448545
Dispersion correction	-0.022587735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.96876	-27.60588	0.36288
y	8.74358	-9.08858	-0.34500
z	-5.60790	5.57020	-0.03770
μ [Debye]			1.27629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73274233	Eh
Final Single Point Energy	-1079.75533006
Nuclear Repulsion	2051.88519245	Eh
Dispersion correction	-0.022587735	Eh

Report data

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