Resmethrin_RR_CONF290_gas

Title:	Resmethrin_RR_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445560
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_CONF290_gas
O	1.173914	-0.412793	1.164252
O	2.025064	-1.625367	-0.512347
O	-2.286518	-2.339476	-0.768823
C	2.645411	1.213959	-1.690543
C	3.891074	0.610332	-1.113190
C	2.632931	0.674600	-0.272498
C	2.543073	2.714579	-1.830108
C	1.938432	0.474798	-2.800694
C	5.065407	1.416964	-0.730972
C	1.932125	-0.579915	0.078922
C	6.340004	1.181397	-1.051319
C	7.431009	2.095981	-0.577967
C	6.813786	0.029735	-1.885658
C	0.393726	-1.535277	1.590076
C	-0.852984	-1.690017	0.792191
C	-2.114176	-1.050556	1.019217
C	-1.027557	-2.455152	-0.310662
C	-2.945549	-1.483841	0.042898
C	-4.371181	-1.206740	-0.288053
C	-5.006270	-0.289417	0.720087
C	-5.795021	-0.796299	1.745625
C	-4.791123	1.083800	0.658189
C	-6.361274	0.049075	2.688717
C	-5.352476	1.932012	1.599833
C	-6.141093	1.415976	2.618334
H	4.103703	-0.385817	-1.485080
H	2.607974	1.431969	0.503507
H	2.986077	3.252743	-0.993351
H	1.497414	3.019429	-1.898116
H	3.047834	3.047883	-2.738559
H	0.865680	0.675789	-2.781886
H	2.075671	-0.601768	-2.747900
H	2.320826	0.814211	-3.764799
H	4.862859	2.291702	-0.119530
H	7.984928	2.517403	-1.420442
H	7.045666	2.923803	0.015892
H	8.158724	1.556630	0.033324
H	7.534481	-0.576634	-1.331979
H	6.014738	-0.628026	-2.218349
H	7.333419	0.391027	-2.776485
H	0.153956	-1.324832	2.631670
H	0.992998	-2.446136	1.559149
H	-2.364977	-0.364595	1.812034
H	-0.361450	-3.098504	-0.861106
H	-4.926970	-2.147951	-0.337335
H	-4.437832	-0.766442	-1.288531
H	-5.969024	-1.863923	1.807487
H	-4.174988	1.491659	-0.134457
H	-6.976299	-0.361635	3.478728
H	-5.176711	2.997886	1.536424
H	-6.583726	2.076749	3.351984

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	1.334449
O1	C14	1.431779
O2	C10	1.204660
O3	C17	1.344721
O3	C18	1.351046
C4	C7	1.510567
C4	C8	1.509508
C4	C6	1.517206
C4	C5	1.499793
C5	H26	1.084355
C5	C6	1.514535
C5	C9	1.475061
C6	C10	1.479335
C6	H27	1.084626
C7	H28	1.089052
C7	H29	1.091312
C7	H30	1.091402
C8	H33	1.091295
C8	H32	1.086562
C8	H31	1.091580
C9	C11	1.335182
C9	H34	1.086303
C11	C12	1.500273
C11	C13	1.498972
C12	H36	1.089241
C12	H37	1.092770
C12	H35	1.092789
C13	H39	1.087111
C13	H40	1.092759
C13	H38	1.092541
C14	C15	1.488237
C14	H41	1.089355
C14	H42	1.090755
C15	C16	1.432151
C15	C17	1.353585
C16	C18	1.353557
C16	H43	1.077962
C17	H44	1.077306
C18	C19	1.489544
C19	H45	1.094170
C19	H46	1.095108
C19	C20	1.503717
C20	C21	1.389527
C20	C22	1.391346
C21	C23	1.387344
C21	H47	1.083478
C22	C24	1.386100
C22	H48	1.083632
C23	C25	1.386309
C23	H49	1.082153
C24	C25	1.387643
C24	H50	1.082128
C25	H51	1.082029

Total SCF energy

	Value	Units
Total Energy	-1079.73407176	Eh
Nuclear Repulsion	2046.87224397	Eh
Electronic Energy	-3126.60631574	Eh
One Electron Energy	-5532.06720682	Eh
Two Electron Energy	2405.46089109	Eh
Potential Energy	-2154.63970023	Eh
Kinetic Energy	1074.90562847	Eh
Virial Ratio	2.00449197
Dispersion correction	-0.021948609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.43865	-26.56227	-0.12363
y	13.74011	-13.14544	0.59466
z	-9.53509	9.77881	0.24372
μ [Debye]			1.66349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73407176	Eh
Final Single Point Energy	-1079.75602037
Nuclear Repulsion	2046.87224397	Eh
Dispersion correction	-0.021948609	Eh

Report data

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