Resmethrin_RR_CONF1_gas

Title:	Resmethrin_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405520
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_CONF1_gas
O	1.929621	-2.274154	-0.795364
O	1.920279	-1.711144	1.369896
O	-2.322169	-2.106006	-0.994689
C	3.588779	0.775764	0.504788
C	2.141372	1.115154	0.382738
C	2.677991	-0.146909	-0.276409
C	4.578542	1.545217	-0.338682
C	4.143202	0.373295	1.849588
C	1.652050	2.251785	-0.437917
C	2.164783	-1.437756	0.222623
C	0.613595	2.222829	-1.275869
C	0.201602	3.447587	-2.035511
C	-0.220942	1.007873	-1.539634
C	1.069157	-3.389757	-0.534817
C	-0.338779	-2.918891	-0.418783
C	-1.013847	-2.455110	0.754572
C	-1.192879	-2.680171	-1.442754
C	-2.205841	-1.964651	0.343662
C	-3.278675	-1.221169	1.053895
C	-3.126435	0.272608	0.871404
C	-3.994022	0.991482	0.060295
C	-2.077495	0.945346	1.492297
C	-3.823452	2.357639	-0.123689
C	-1.903174	2.306833	1.312162
C	-2.778559	3.018793	0.502449
H	1.562081	0.912361	1.281352
H	2.784489	-0.098182	-1.353754
H	5.480857	0.954328	-0.504468
H	4.876568	2.468709	0.161988
H	4.172904	1.814446	-1.313867
H	3.412743	-0.133551	2.473442
H	4.485429	1.262103	2.383138
H	5.001723	-0.290562	1.733576
H	2.181679	3.192596	-0.311365
H	0.213958	3.263508	-3.112869
H	-0.822578	3.731872	-1.780990
H	0.850966	4.298613	-1.832817
H	-1.280918	1.242276	-1.423313
H	-0.086011	0.664868	-2.569094
H	0.002555	0.175404	-0.878024
H	1.387534	-3.930751	0.357117
H	1.197105	-4.046245	-1.394687
H	-0.636472	-2.467596	1.763332
H	-1.126210	-2.858151	-2.504177
H	-3.221459	-1.473354	2.114696
H	-4.263774	-1.544864	0.709420
H	-4.810677	0.480419	-0.435362
H	-1.380005	0.393120	2.111615
H	-4.509484	2.904193	-0.757725
H	-1.077152	2.812886	1.793700
H	-2.644305	4.083422	0.361701

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	1.338342
O1	C14	1.432778
O2	C10	1.204474
O3	C17	1.343772
O3	C18	1.350813
C4	C8	1.509256
C4	C6	1.513648
C4	C5	1.491666
C4	C7	1.511003
C5	H26	1.088214
C5	C9	1.484871
C5	C6	1.521591
C6	C10	1.476042
C6	H27	1.083692
C7	H29	1.091937
C7	H30	1.089960
C7	H28	1.091241
C8	H33	1.091432
C8	H31	1.086120
C8	H32	1.091684
C9	H34	1.087036
C9	C11	1.334688
C11	C12	1.498942
C11	C13	1.497378
C12	H37	1.089497
C12	H35	1.093041
C12	H36	1.092952
C13	H40	1.086593
C13	H39	1.093456
C13	H38	1.091799
C14	H41	1.090681
C14	H42	1.089368
C14	C15	1.489115
C15	C16	1.430934
C15	C17	1.354618
C16	H43	1.077109
C16	C18	1.352866
C17	H44	1.078304
C18	C19	1.485991
C19	C20	1.512564
C19	H45	1.091865
C19	H46	1.092640
C20	C21	1.388303
C20	C22	1.392250
C21	H47	1.083414
C21	C23	1.389003
C22	C24	1.384371
C22	H48	1.083974
C23	H49	1.082295
C23	C25	1.385992
C24	H50	1.081795
C24	C25	1.388820
C25	H51	1.082252

Total SCF energy

	Value	Units
Total Energy	-1079.72943153	Eh
Nuclear Repulsion	2275.70218575	Eh
Electronic Energy	-3355.43161728	Eh
One Electron Energy	-5989.90211195	Eh
Two Electron Energy	2634.47049467	Eh
Potential Energy	-2154.65046592	Eh
Kinetic Energy	1074.92103439	Eh
Virial Ratio	2.00447326
Dispersion correction	-0.030864964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.13592	-11.34438	-0.20846
y	16.79505	-16.56954	0.22551
z	-2.85766	2.34029	-0.51736
μ [Debye]			1.52926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72943153	Eh
Final Single Point Energy	-1079.76029649
Nuclear Repulsion	2275.70218575	Eh
Dispersion correction	-0.030864964	Eh

Report data

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