Resmethrin_RR_CONF74_water

Title:	Resmethrin_RR_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404960
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_CONF74_water
O	2.142800	-2.045547	0.201355
O	1.685281	-1.811107	-1.971418
O	-1.959276	-1.725129	1.394233
C	3.996380	0.386492	-0.057814
C	2.643360	0.800649	0.401110
C	2.786650	-0.043332	-0.869716
C	4.883585	1.398185	-0.744526
C	4.779959	-0.606477	0.766819
C	2.092380	2.170720	0.314526
C	2.172262	-1.377178	-0.948183
C	0.807036	2.438363	0.567709
C	0.258126	3.828270	0.492759
C	-0.167219	1.348675	0.926096
C	1.230083	-3.153350	0.322496
C	-0.161799	-2.648749	0.474049
C	-1.138995	-2.407185	-0.546060
C	-0.721657	-2.212385	1.626443
C	-2.208751	-1.848973	0.065590
C	-3.501869	-1.321316	-0.439866
C	-3.525616	0.188534	-0.429835
C	-4.072852	0.886794	0.641327
C	-2.954211	0.904364	-1.479014
C	-4.055047	2.276107	0.662586
C	-2.936635	2.291339	-1.461881
C	-3.487661	2.981704	-0.389078
H	2.270144	0.227431	1.244842
H	2.665925	0.497784	-1.801170
H	5.630687	0.893331	-1.359190
H	5.415829	2.002459	-0.007433
H	4.329811	2.075595	-1.394318
H	5.456999	-0.068006	1.433294
H	5.390471	-1.248554	0.128766
H	4.153302	-1.241748	1.388194
H	2.760565	2.980789	0.039319
H	-0.526797	3.895666	-0.265310
H	-0.205766	4.118655	1.438957
H	1.026251	4.562546	0.250939
H	-1.175655	1.739532	1.059024
H	-0.208085	0.578882	0.151074
H	0.111227	0.845428	1.855305
H	1.555795	-3.677032	1.219391
H	1.328877	-3.835457	-0.521166
H	-1.054238	-2.626073	-1.598214
H	-0.368767	-2.191247	2.645384
H	-4.328763	-1.713170	0.157505
H	-3.638830	-1.691240	-1.456755
H	-4.521440	0.341512	1.463165
H	-2.519389	0.369866	-2.315711
H	-4.486324	2.806804	1.501587
H	-2.492990	2.834765	-2.286262
H	-3.475047	4.063730	-0.374546

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	1.440470
O1	C10	1.330046
O2	C10	1.213447
O3	C18	1.357522
O3	C17	1.350200
C4	C7	1.510705
C4	C5	1.487548
C4	C6	1.519006
C4	C8	1.509968
C5	C9	1.479247
C5	H26	1.086164
C5	C6	1.532265
C6	C10	1.470638
C6	H27	1.083968
C7	H29	1.091667
C7	H28	1.091261
C7	H30	1.089853
C8	H33	1.087371
C8	H31	1.092027
C8	H32	1.091833
C9	C11	1.337103
C9	H34	1.085551
C11	C12	1.496249
C11	C13	1.505003
C12	H37	1.089795
C12	H35	1.093305
C12	H36	1.093074
C13	H39	1.093120
C13	H38	1.089671
C13	H40	1.092803
C14	C15	1.488263
C14	H41	1.088463
C14	H42	1.089402
C15	C17	1.353465
C15	C16	1.433139
C16	C18	1.352810
C16	H43	1.078018
C17	H44	1.078526
C18	C19	1.485282
C19	C20	1.510070
C19	H46	1.090718
C19	H45	1.092774
C20	C21	1.390835
C20	C22	1.392729
C21	C23	1.389590
C21	H47	1.083504
C22	C24	1.387192
C22	H48	1.083891
C23	H49	1.082387
C23	C25	1.387729
C24	H50	1.082468
C24	C25	1.389655
C25	H51	1.082197

Solvation input


CPCM Dielectric	-0.02990583Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73608028	Eh
Nuclear Repulsion	2244.56593482	Eh
Electronic Energy	-3324.30201510	Eh
One Electron Energy	-5928.61703569	Eh
Two Electron Energy	2604.31502060	Eh
Potential Energy	-2154.60721564	Eh
Kinetic Energy	1074.87113536	Eh
Virial Ratio	2.00452607
Dispersion correction	-0.029694139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.04682	-12.01423	0.03259
y	15.23369	-14.88250	0.35119
z	2.76633	-1.65587	1.11046
μ [Debye]			2.96152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73608028	Eh
Final Single Point Energy	-1079.76577442
CPCM Dielectric	-0.02990583	Eh
Nuclear Repulsion	2244.56593482	Eh
Dispersion correction	-0.029694139	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License