Resmethrin_RS_CONF8_gas

Title:	Resmethrin_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415834
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_CONF8_gas
O	2.373786	1.366914	0.288578
O	2.069659	1.497313	-1.918713
O	-1.903748	1.946851	1.356682
C	4.233493	-0.956854	-0.063259
C	2.906477	-1.587330	-0.326172
C	3.312559	-0.318911	-1.079908
C	4.546534	-0.329909	1.274765
C	5.440315	-1.641705	-0.666687
C	1.800760	-1.584243	0.664319
C	2.528978	0.931436	-0.959211
C	0.506125	-1.645091	0.350456
C	-0.557050	-1.668125	1.403319
C	0.001327	-1.671390	-1.058574
C	1.597841	2.549013	0.495109
C	0.136013	2.277291	0.545411
C	-0.773166	2.074259	-0.542240
C	-0.616979	2.185111	1.666176
C	-1.993165	1.876970	0.009369
C	-3.329625	1.568798	-0.566997
C	-3.717550	0.121594	-0.372786
C	-3.548185	-0.798189	-1.400778
C	-4.214553	-0.324507	0.848095
C	-3.863492	-2.136371	-1.216102
C	-4.528793	-1.661349	1.037104
C	-4.352617	-2.572561	0.005458
H	2.936276	-2.472340	-0.957334
H	3.588126	-0.480690	-2.115857
H	5.013369	-1.078018	1.918778
H	5.256180	0.490764	1.159195
H	3.676575	0.056917	1.794356
H	5.212705	-2.100748	-1.629704
H	6.255116	-0.932512	-0.823611
H	5.806620	-2.429241	-0.005392
H	2.077157	-1.554758	1.713423
H	-0.138517	-1.637197	2.408912
H	-1.176125	-2.564645	1.318259
H	-1.236580	-0.820930	1.289922
H	0.796095	-1.686380	-1.801550
H	-0.618127	-0.791962	-1.247876
H	-0.640800	-2.539932	-1.223202
H	1.829551	3.291898	-0.269623
H	1.938210	2.937120	1.454998
H	-0.530821	2.073765	-1.591951
H	-0.377837	2.275569	2.713700
H	-3.300211	1.806539	-1.631295
H	-4.086400	2.222810	-0.124360
H	-3.161382	-0.466558	-2.357324
H	-4.354566	0.378691	1.659942
H	-3.726225	-2.837777	-2.028829
H	-4.914337	-1.992665	1.992488
H	-4.599599	-3.615781	0.152128

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	1.429022
O1	C10	1.330678
O2	C10	1.204921
O3	C18	1.352084
O3	C17	1.344741
C4	C8	1.513131
C4	C5	1.492513
C4	C6	1.512834
C4	C7	1.510418
C5	H26	1.087426
C5	C9	1.484484
C5	C6	1.530329
C6	C10	1.480518
C6	H27	1.084113
C7	H30	1.084637
C7	H29	1.091081
C7	H28	1.091950
C8	H32	1.091550
C8	H31	1.090838
C8	H33	1.091652
C9	H34	1.085304
C9	C11	1.333526
C11	C13	1.496956
C11	C12	1.496460
C12	H35	1.089653
C12	H37	1.091952
C12	H36	1.092812
C13	H38	1.088069
C13	H39	1.092223
C13	H40	1.092609
C14	H42	1.089892
C14	C15	1.487718
C14	H41	1.091047
C15	C17	1.353369
C15	C16	1.432066
C16	C18	1.353364
C16	H43	1.077323
C17	H44	1.078276
C18	C19	1.487714
C19	H45	1.090924
C19	H46	1.093786
C19	C20	1.510829
C20	C22	1.391606
C20	C21	1.389767
C21	H47	1.083779
C21	C23	1.387175
C22	H48	1.083137
C22	C24	1.386224
C23	C25	1.386259
C23	H49	1.082284
C24	H50	1.082207
C24	C25	1.387674
C25	H51	1.082044

Total SCF energy

	Value	Units
Total Energy	-1079.72594444	Eh
Nuclear Repulsion	2258.97388915	Eh
Electronic Energy	-3338.69983360	Eh
One Electron Energy	-5956.46157472	Eh
Two Electron Energy	2617.76174112	Eh
Potential Energy	-2154.64424276	Eh
Kinetic Energy	1074.91829832	Eh
Virial Ratio	2.00447257
Dispersion correction	-0.030972259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96629	-11.04631	-0.08002
y	-13.40031	13.14056	-0.25975
z	1.80139	-1.23139	0.57000
μ [Debye]			1.60511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72594444	Eh
Final Single Point Energy	-1079.7569167
Nuclear Repulsion	2258.97388915	Eh
Dispersion correction	-0.030972259	Eh

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