Resmethrin_RR_CONF778_gas

Title:	Resmethrin_RR_CONF778_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409520
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_CONF778_gas
O	1.260931	-2.042651	-1.226320
O	0.267846	-0.069581	-1.590788
O	-1.898307	-3.581484	1.439139
C	2.620556	0.895174	0.262154
C	2.873555	1.282811	-1.165063
C	2.535785	-0.148393	-0.839138
C	3.801306	0.774903	1.194169
C	1.371141	1.392930	0.946886
C	4.231173	1.614177	-1.663935
C	1.233277	-0.709227	-1.261421
C	4.713633	2.846844	-1.827329
C	6.095264	3.078560	-2.360597
C	3.938176	4.087546	-1.504510
C	0.050433	-2.741789	-1.537538
C	-0.867553	-2.813343	-0.369814
C	-1.769719	-1.811202	0.112699
C	-0.996752	-3.858064	0.480941
C	-2.362977	-2.331339	1.211617
C	-3.369162	-1.793955	2.169569
C	-3.801333	-0.407065	1.779424
C	-4.958715	-0.205915	1.037614
C	-3.024328	0.696182	2.117733
C	-5.336639	1.069255	0.643625
C	-3.396346	1.971909	1.723883
C	-4.555252	2.162195	0.985452
H	2.056791	1.826890	-1.630426
H	3.356021	-0.858696	-0.854509
H	4.057726	1.751067	1.610291
H	4.691912	0.393037	0.696697
H	3.569471	0.107389	2.025775
H	1.056367	0.701940	1.731924
H	0.534949	1.524462	0.264761
H	1.573101	2.356703	1.418868
H	4.874016	0.777154	-1.921723
H	6.070212	3.679981	-3.272785
H	6.707126	3.629415	-1.641815
H	6.607558	2.145218	-2.591239
H	4.484989	4.707419	-0.789581
H	3.794471	4.700106	-2.398207
H	2.958801	3.879531	-1.078490
H	0.375216	-3.741013	-1.826360
H	-0.442213	-2.283949	-2.396635
H	-1.941581	-0.835643	-0.309207
H	-0.527560	-4.828393	0.519680
H	-2.947767	-1.785215	3.180216
H	-4.236859	-2.459389	2.211384
H	-5.570458	-1.056611	0.762168
H	-2.114180	0.553876	2.688405
H	-6.242103	1.207973	0.067614
H	-2.779680	2.819276	1.993418
H	-4.847552	3.157660	0.678351

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	1.334173
O1	C14	1.432116
O2	C10	1.204029
O3	C18	1.352977
O3	C17	1.344411
C4	C8	1.509191
C4	C7	1.509068
C4	C5	1.500406
C4	C6	1.519560
C5	C9	1.483847
C5	C6	1.506207
C5	H26	1.086134
C6	C10	1.479657
C6	H27	1.085151
C7	H30	1.091279
C7	H29	1.089256
C7	H28	1.091698
C8	H32	1.087112
C8	H31	1.092170
C8	H33	1.091977
C9	C11	1.333767
C9	H34	1.086420
C11	C12	1.498990
C11	C13	1.498295
C12	H36	1.092915
C12	H37	1.089389
C12	H35	1.092896
C13	H38	1.092873
C13	H40	1.088089
C13	H39	1.092966
C14	H42	1.091039
C14	H41	1.089656
C14	C15	1.487077
C15	C16	1.432134
C15	C17	1.353484
C16	C18	1.352819
C16	H43	1.076688
C17	H44	1.078508
C18	C19	1.489584
C19	H45	1.095015
C19	H46	1.094280
C19	C20	1.504144
C20	C21	1.389344
C20	C22	1.391166
C21	H47	1.083413
C21	C23	1.387124
C22	H48	1.083645
C22	C24	1.385999
C23	C25	1.386337
C23	H49	1.082080
C24	H50	1.082108
C24	C25	1.387282
C25	H51	1.081989

Total SCF energy

	Value	Units
Total Energy	-1079.73288527	Eh
Nuclear Repulsion	2112.08027199	Eh
Electronic Energy	-3191.81315726	Eh
One Electron Energy	-5662.63722504	Eh
Two Electron Energy	2470.82406778	Eh
Potential Energy	-2154.64170558	Eh
Kinetic Energy	1074.90882030	Eh
Virial Ratio	2.00448788
Dispersion correction	-0.023780139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.00418	-22.59329	0.41089
y	21.21107	-21.17068	0.04039
z	-1.02683	1.25941	0.23258
μ [Debye]			1.20450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73288527	Eh
Final Single Point Energy	-1079.75666541
Nuclear Repulsion	2112.08027199	Eh
Dispersion correction	-0.023780139	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License