Resmethrin_RR_CONF1140_gas

Title:	Resmethrin_RR_CONF1140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409645
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_CONF1140_gas
O	1.245305	-1.107447	0.068975
O	3.347711	-1.797545	0.385394
O	-2.781797	-1.912665	1.606278
C	3.943356	0.346072	-1.846688
C	4.288721	0.892616	-0.503780
C	2.919947	0.281281	-0.724666
C	3.609251	1.309616	-2.961274
C	4.641731	-0.902526	-2.326914
C	4.434177	2.350264	-0.254834
C	2.570330	-0.982403	-0.041097
C	4.074410	2.981537	0.863692
C	4.284100	4.455800	1.031780
C	3.438527	2.290616	2.030529
C	0.754282	-2.267115	0.745907
C	-0.723175	-2.151404	0.813116
C	-1.652206	-2.183571	-0.274420
C	-1.477102	-1.982591	1.923307
C	-2.883745	-2.032652	0.266318
C	-4.240465	-1.934108	-0.330180
C	-4.837371	-0.552679	-0.194120
C	-4.231570	0.534103	-0.817687
C	-5.988702	-0.339547	0.551383
C	-4.770062	1.804616	-0.703359
C	-6.531000	0.933102	0.670175
C	-5.923491	2.008271	0.042417
H	4.952707	0.255267	0.075971
H	2.095606	0.978602	-0.820058
H	3.080504	2.193219	-2.603528
H	2.978733	0.826301	-3.709334
H	4.517366	1.647555	-3.465211
H	4.918578	-1.570494	-1.515123
H	5.554940	-0.628288	-2.858642
H	4.012728	-1.461135	-3.022804
H	4.901853	2.931909	-1.044529
H	4.933717	4.665396	1.885120
H	4.733239	4.909838	0.149223
H	3.338217	4.966758	1.228943
H	3.385723	1.211105	1.909977
H	3.994306	2.495914	2.948535
H	2.423067	2.660978	2.194320
H	1.185926	-2.336250	1.747587
H	1.056626	-3.166692	0.203019
H	-1.423820	-2.298710	-1.321894
H	-1.225860	-1.902226	2.968771
H	-4.907685	-2.671646	0.124419
H	-4.160142	-2.203724	-1.385728
H	-3.323741	0.383733	-1.390322
H	-6.467603	-1.175637	1.046903
H	-4.287849	2.639418	-1.195143
H	-7.429145	1.082418	1.255045
H	-6.343985	3.001024	0.133812

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	1.429745
O1	C10	1.335456
O2	C10	1.204439
O3	C18	1.349179
O3	C17	1.344480
C4	C7	1.510743
C4	C6	1.520032
C4	C8	1.509086
C4	C5	1.490433
C5	C6	1.515277
C5	H26	1.087751
C5	C9	1.485890
C6	H27	1.083925
C6	C10	1.478647
C7	H30	1.092167
C7	H28	1.090096
C7	H29	1.091210
C8	H32	1.091738
C8	H31	1.087120
C8	H33	1.091765
C9	C11	1.333806
C9	H34	1.086577
C11	C12	1.498558
C11	C13	1.497741
C12	H35	1.092759
C12	H37	1.092999
C12	H36	1.089396
C13	H39	1.092599
C13	H40	1.093231
C13	H38	1.087504
C14	C15	1.483504
C14	H41	1.092913
C14	H42	1.093333
C15	C17	1.352563
C15	C16	1.430688
C16	C18	1.353463
C16	H43	1.078248
C17	H44	1.078228
C18	C19	1.485332
C19	H46	1.092395
C19	H45	1.093529
C19	C20	1.511011
C20	C21	1.391735
C20	C22	1.388079
C21	H47	1.083824
C21	C23	1.384647
C22	H48	1.083482
C22	C24	1.388465
C23	H49	1.082255
C23	C25	1.388544
C24	H50	1.082143
C24	C25	1.385329
C25	H51	1.082001

Total SCF energy

	Value	Units
Total Energy	-1079.73207316	Eh
Nuclear Repulsion	2044.92492972	Eh
Electronic Energy	-3124.65700288	Eh
One Electron Energy	-5527.99867570	Eh
Two Electron Energy	2403.34167281	Eh
Potential Energy	-2154.63814685	Eh
Kinetic Energy	1074.90607369	Eh
Virial Ratio	2.00448969
Dispersion correction	-0.021857396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12987	-21.63928	-0.50942
y	16.36772	-15.88295	0.48477
z	-6.17148	5.90200	-0.26948
μ [Debye]			1.91417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73207316	Eh
Final Single Point Energy	-1079.75393056
Nuclear Repulsion	2044.92492972	Eh
Dispersion correction	-0.021857396	Eh

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