Resmethrin_RR_CONF16_gas

Title:	Resmethrin_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416447
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_CONF16_gas
O	1.925997	-2.269145	-0.841648
O	2.076030	-1.736207	1.326212
O	-2.361194	-2.089644	-0.867220
C	3.860944	0.642018	0.335196
C	2.439558	1.080689	0.437169
C	2.780764	-0.175622	-0.345322
C	4.776867	1.387603	-0.607052
C	4.565236	0.127405	1.566211
C	1.914310	2.282303	-0.258338
C	2.254110	-1.455327	0.168049
C	0.780040	2.333327	-0.959799
C	0.330638	3.605848	-1.611466
C	-0.121235	1.152713	-1.173746
C	1.051089	-3.361356	-0.539973
C	-0.341683	-2.862314	-0.367975
C	-0.959994	-2.361957	0.822687
C	-1.248362	-2.664188	-1.354199
C	-2.179626	-1.903554	0.458195
C	-3.257044	-1.199987	1.203182
C	-3.288898	0.276969	0.885427
C	-4.062494	0.763509	-0.162183
C	-2.508451	1.169414	1.612411
C	-4.063222	2.115872	-0.472119
C	-2.507733	2.521742	1.307891
C	-3.287227	2.999336	0.264025
H	1.980232	0.868715	1.400453
H	2.744193	-0.082320	-1.424394
H	5.225800	2.248406	-0.107187
H	4.253303	1.754544	-1.489809
H	5.589547	0.742037	-0.944505
H	5.372460	-0.555656	1.294555
H	3.898373	-0.397204	2.245170
H	5.011001	0.962878	2.109777
H	2.499553	3.192446	-0.153599
H	1.034711	4.422544	-1.453482
H	0.204951	3.472648	-2.689356
H	-0.643002	3.913543	-1.221937
H	0.042158	0.712939	-2.161972
H	0.016612	0.365457	-0.435762
H	-1.168892	1.454743	-1.133881
H	1.394036	-3.906620	0.339940
H	1.124744	-4.024176	-1.401234
H	-0.531599	-2.338096	1.810693
H	-1.233982	-2.876776	-2.411282
H	-3.080056	-1.347627	2.269591
H	-4.227785	-1.652400	0.982807
H	-4.671112	0.079374	-0.741226
H	-1.889552	0.802421	2.422819
H	-4.673097	2.480059	-1.288647
H	-1.894683	3.202579	1.883758
H	-3.292548	4.055506	0.027898

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	1.337702
O1	C14	1.431571
O2	C10	1.204968
O3	C17	1.343743
O3	C18	1.350674
C4	C8	1.508725
C4	C6	1.516057
C4	C5	1.491029
C4	C7	1.510842
C5	C9	1.484416
C5	H26	1.088039
C5	C6	1.518891
C6	C10	1.475994
C6	H27	1.083715
C7	H30	1.091366
C7	H29	1.089966
C7	H28	1.091965
C8	H32	1.086695
C8	H31	1.091778
C8	H33	1.091873
C9	H34	1.087125
C9	C11	1.334623
C11	C12	1.498647
C11	C13	1.500640
C12	H35	1.089803
C12	H36	1.093337
C12	H37	1.092879
C13	H38	1.093933
C13	H39	1.087839
C13	H40	1.091053
C14	H42	1.089278
C14	H41	1.090492
C14	C15	1.489443
C15	C16	1.431901
C15	C17	1.354237
C16	H43	1.077148
C16	C18	1.352956
C17	H44	1.078344
C18	C19	1.486890
C19	H45	1.091032
C19	C20	1.511086
C19	H46	1.093426
C20	C22	1.390705
C20	C21	1.390201
C21	C23	1.387424
C21	H47	1.083396
C22	C24	1.386190
C22	H48	1.083735
C23	H49	1.082265
C23	C25	1.387294
C24	H50	1.082124
C24	C25	1.387575
C25	H51	1.082257

Total SCF energy

	Value	Units
Total Energy	-1079.73025007	Eh
Nuclear Repulsion	2246.15669030	Eh
Electronic Energy	-3325.88694038	Eh
One Electron Energy	-5930.83303055	Eh
Two Electron Energy	2604.94609018	Eh
Potential Energy	-2154.64091268	Eh
Kinetic Energy	1074.91066261	Eh
Virial Ratio	2.00448371
Dispersion correction	-0.029384527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11733	-12.40251	-0.28518
y	16.52348	-16.30517	0.21832
z	-2.57662	2.08281	-0.49381
μ [Debye]			1.55204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73025007	Eh
Final Single Point Energy	-1079.7596346
Nuclear Repulsion	2246.1566903	Eh
Dispersion correction	-0.029384527	Eh

Report data

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