Resmethrin_RR_CONF213_gas

Title:	Resmethrin_RR_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445586
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_CONF213_gas
O	1.331346	-1.640398	-0.253489
O	2.626453	-1.008673	1.457667
O	-1.466940	0.007059	2.705982
C	4.619310	-0.360606	-0.895649
C	4.030644	0.884641	-0.324282
C	3.110782	-0.237640	-0.752788
C	5.138722	-0.331296	-2.313689
C	5.397892	-1.289786	0.002714
C	4.051369	2.173040	-1.063973
C	2.362621	-0.983780	0.281939
C	3.054244	3.057517	-1.115862
C	3.192515	4.341402	-1.877522
C	1.735668	2.862762	-0.431430
C	0.463272	-2.330512	0.651557
C	-0.517935	-1.411089	1.289854
C	-1.806177	-1.039599	0.788010
C	-0.374251	-0.736888	2.455404
C	-2.336125	-0.179883	1.688881
C	-3.628900	0.557118	1.750445
C	-4.589698	0.059999	0.704966
C	-5.334611	-1.093447	0.929736
C	-4.726572	0.716879	-0.511530
C	-6.204329	-1.574630	-0.035476
C	-5.594676	0.237394	-1.482453
C	-6.337334	-0.908732	-1.245847
H	4.127604	0.969934	0.755617
H	2.571933	-0.096592	-1.682945
H	5.123386	-1.331585	-2.749409
H	6.172092	0.021594	-2.336535
H	4.552108	0.321978	-2.959754
H	5.320015	-2.321935	-0.344100
H	5.063585	-1.257001	1.036562
H	6.454760	-1.017669	-0.014226
H	4.977854	2.416764	-1.577030
H	4.167280	4.432770	-2.355211
H	2.428425	4.420368	-2.655051
H	3.057650	5.204629	-1.221303
H	1.533814	3.692986	0.249866
H	0.918349	2.853605	-1.157087
H	1.681170	1.942897	0.145655
H	1.045092	-2.867546	1.401414
H	-0.052323	-3.065141	0.034183
H	-2.275408	-1.379342	-0.121308
H	0.426441	-0.690592	3.174728
H	-3.455977	1.630242	1.620251
H	-4.067860	0.442860	2.746169
H	-5.229667	-1.620349	1.870758
H	-4.148665	1.613293	-0.702531
H	-6.780644	-2.470022	0.157259
H	-5.691084	0.762285	-2.423857
H	-7.017472	-1.281970	-2.000044

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	1.334675
O1	C14	1.431404
O2	C10	1.205223
O3	C17	1.345443
O3	C18	1.350898
C4	C6	1.520259
C4	C7	1.510459
C4	C8	1.508848
C4	C5	1.491183
C5	C9	1.485781
C5	H26	1.087593
C5	C6	1.513036
C6	H27	1.084179
C6	C10	1.478895
C7	H30	1.090084
C7	H28	1.091176
C7	H29	1.092203
C8	H31	1.091639
C8	H32	1.087050
C8	H33	1.091469
C9	H34	1.086740
C9	C11	1.333885
C11	C12	1.499202
C11	C13	1.498339
C12	H35	1.089358
C12	H36	1.092987
C12	H37	1.092691
C13	H38	1.092786
C13	H40	1.087267
C13	H39	1.093011
C14	C15	1.488465
C14	H41	1.090507
C14	H42	1.089343
C15	C17	1.354141
C15	C16	1.431579
C16	H43	1.078175
C16	C18	1.353338
C17	H44	1.077348
C18	C19	1.489372
C19	H45	1.094736
C19	H46	1.094170
C19	C20	1.504422
C20	C22	1.389276
C20	C21	1.391350
C21	H47	1.083587
C21	C23	1.385489
C22	C24	1.387877
C22	H48	1.083520
C23	H49	1.082133
C23	C25	1.387843
C24	H50	1.082149
C24	C25	1.386048
C25	H51	1.081992

Total SCF energy

	Value	Units
Total Energy	-1079.73283700	Eh
Nuclear Repulsion	2085.94671002	Eh
Electronic Energy	-3165.67954702	Eh
One Electron Energy	-5610.24368456	Eh
Two Electron Energy	2444.56413754	Eh
Potential Energy	-2154.64057853	Eh
Kinetic Energy	1074.90774154	Eh
Virial Ratio	2.00448885
Dispersion correction	-0.023087776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97187	-19.37890	-0.40703
y	10.72228	-10.63261	0.08967
z	-12.76495	12.07942	-0.68553
μ [Debye]			2.03926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.732837	Eh
Final Single Point Energy	-1079.75592477
Nuclear Repulsion	2085.94671002	Eh
Dispersion correction	-0.023087776	Eh

Report data

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