Resmethrin_RR_CONF36_gas

Title:	Resmethrin_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409575
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_CONF36_gas
O	2.082574	-2.074409	0.494140
O	2.169385	-2.091095	-1.738220
O	-2.073643	-2.077421	-0.716721
C	3.823153	0.446429	0.425538
C	2.380593	0.823695	0.436342
C	2.894634	-0.148609	-0.615177
C	4.823210	1.440054	-0.121252
C	4.383854	-0.383151	1.555459
C	1.888646	2.164060	0.027761
C	2.373395	-1.527827	-0.694448
C	0.768324	2.377947	-0.664609
C	0.334702	3.763333	-1.033525
C	-0.127398	1.274409	-1.143156
C	1.199752	-3.200638	0.474449
C	-0.198181	-2.735799	0.266541
C	-1.073937	-2.176886	1.250616
C	-0.866368	-2.639400	-0.907372
C	-2.195722	-1.795447	0.597454
C	-3.442158	-1.120558	1.045334
C	-3.498731	0.330343	0.629016
C	-2.921223	1.313774	1.424749
C	-4.103344	0.705612	-0.564987
C	-2.959481	2.646238	1.045336
C	-4.140421	2.037605	-0.950915
C	-3.571664	3.012557	-0.144918
H	1.800648	0.346644	1.222656
H	3.011976	0.268756	-1.608500
H	5.131454	2.143171	0.655273
H	4.421753	2.019437	-0.952453
H	5.718375	0.926711	-0.475910
H	5.209028	-1.008239	1.209235
H	3.644257	-1.030949	2.017161
H	4.776570	0.276760	2.331572
H	2.480911	3.020720	0.337337
H	0.221502	3.862003	-2.116193
H	-0.641536	3.991429	-0.598857
H	1.042808	4.520752	-0.698712
H	0.038305	1.076917	-2.205730
H	0.023285	0.338804	-0.608653
H	-1.177304	1.549998	-1.033892
H	1.315224	-3.668289	1.451391
H	1.502144	-3.920810	-0.285832
H	-0.884259	-2.074480	2.307338
H	-0.602874	-2.907807	-1.917070
H	-3.491634	-1.196509	2.132904
H	-4.315627	-1.652797	0.658753
H	-2.434942	1.034554	2.352044
H	-4.552168	-0.050180	-1.198025
H	-2.509544	3.399094	1.679196
H	-4.618067	2.314642	-1.881586
H	-3.607092	4.052743	-0.441234

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	1.340175
O1	C14	1.431137
O2	C10	1.203475
O3	C17	1.345244
O3	C18	1.349618
C4	C7	1.512079
C4	C5	1.491116
C4	C6	1.516346
C4	C8	1.509738
C5	H26	1.087292
C5	C9	1.485102
C5	C6	1.521613
C6	C10	1.476556
C6	H27	1.083814
C7	H28	1.091961
C7	H29	1.089838
C7	H30	1.091157
C8	H33	1.091815
C8	H31	1.091567
C8	H32	1.086193
C9	H34	1.086500
C9	C11	1.334258
C11	C12	1.497806
C11	C13	1.499707
C12	H37	1.089586
C12	H35	1.093032
C12	H36	1.092705
C13	H38	1.093400
C13	H39	1.088005
C13	H40	1.090959
C14	H42	1.090007
C14	H41	1.089241
C14	C15	1.487790
C15	C17	1.354193
C15	C16	1.430991
C16	H43	1.078483
C16	C18	1.352966
C17	H44	1.077479
C18	C19	1.486497
C19	C20	1.510508
C19	H45	1.091341
C19	H46	1.093468
C20	C21	1.390627
C20	C22	1.389974
C21	H47	1.083655
C21	C23	1.385958
C22	C24	1.387271
C22	H48	1.083237
C23	C25	1.387682
C23	H49	1.082134
C24	H50	1.082148
C24	C25	1.386956
C25	H51	1.082148

Total SCF energy

	Value	Units
Total Energy	-1079.72794064	Eh
Nuclear Repulsion	2241.37734032	Eh
Electronic Energy	-3321.10528095	Eh
One Electron Energy	-5921.10471600	Eh
Two Electron Energy	2599.99943505	Eh
Potential Energy	-2154.64545461	Eh
Kinetic Energy	1074.91751398	Eh
Virial Ratio	2.00447516
Dispersion correction	-0.029340339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.13766	-11.52998	-0.39232
y	16.64850	-16.24476	0.40374
z	2.22657	-1.40013	0.82645
μ [Debye]			2.54172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72794064	Eh
Final Single Point Energy	-1079.75728098
Nuclear Repulsion	2241.37734032	Eh
Dispersion correction	-0.029340339	Eh

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