Resmethrin_RR_CONF45_water

Title:	Resmethrin_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445123
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_CONF45_water
O	1.862763	-2.268846	0.148241
O	1.308911	-1.508201	-1.882768
O	-2.482552	-2.630436	-0.272232
C	1.315613	1.128694	-0.088435
C	2.368680	1.181350	-1.160421
C	2.284586	-0.031059	-0.271746
C	1.482738	1.944716	1.168711
C	-0.127831	0.989728	-0.509538
C	3.558200	2.055754	-1.065657
C	1.781327	-1.317541	-0.785129
C	3.910961	3.002943	-1.940684
C	5.165944	3.799557	-1.748985
C	3.123809	3.365581	-3.162425
C	1.076374	-3.458971	-0.044747
C	-0.359806	-3.126090	0.142089
C	-0.967483	-2.634979	1.343181
C	-1.327524	-3.093157	-0.801962
C	-2.252349	-2.344821	1.035916
C	-3.351178	-1.703002	1.804978
C	-3.320125	-0.202972	1.626213
C	-3.909348	0.396036	0.516088
C	-2.643126	0.598693	2.540974
C	-3.825897	1.769113	0.326596
C	-2.558823	1.971901	2.354447
C	-3.150218	2.561647	1.245263
H	1.977286	1.032051	-2.161573
H	3.032500	-0.118286	0.509741
H	1.156176	2.973308	1.002026
H	2.513251	1.975173	1.520830
H	0.868972	1.532553	1.972776
H	-0.701072	0.429301	0.233031
H	-0.250385	0.497786	-1.472609
H	-0.578848	1.980187	-0.593929
H	4.201924	1.895783	-0.205168
H	5.708433	3.506003	-0.850473
H	5.837937	3.679243	-2.602849
H	4.946618	4.868046	-1.678446
H	3.721119	3.221244	-4.066197
H	2.203098	2.797162	-3.275250
H	2.856230	4.424984	-3.138675
H	1.432215	-4.147924	0.719294
H	1.266957	-3.907798	-1.020200
H	-0.498357	-2.504260	2.306025
H	-1.343075	-3.364923	-1.845761
H	-3.227070	-1.953905	2.858900
H	-4.316255	-2.105927	1.490308
H	-4.440356	-0.213740	-0.205374
H	-2.178332	0.144637	3.408323
H	-4.290909	2.220836	-0.540219
H	-2.032685	2.581289	3.077987
H	-3.086545	3.631950	1.098407

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	1.439462
O1	C10	1.335213
O2	C10	1.210099
O3	C18	1.358610
O3	C17	1.352337
C4	C7	1.508058
C4	C5	1.503621
C4	C6	1.522346
C4	C8	1.510023
C5	H26	1.085258
C5	C6	1.505573
C5	C9	1.479365
C6	C10	1.473726
C6	H27	1.085222
C7	H30	1.092295
C7	H28	1.091984
C7	H29	1.089437
C8	H33	1.091580
C8	H32	1.088362
C8	H31	1.092745
C9	C11	1.336892
C9	H34	1.086468
C11	C12	1.498774
C11	C13	1.497920
C12	H37	1.093045
C12	H35	1.089859
C12	H36	1.093222
C13	H38	1.092894
C13	H40	1.092931
C13	H39	1.087906
C14	H41	1.088594
C14	H42	1.090539
C14	C15	1.486045
C15	C16	1.432858
C15	C17	1.352329
C16	H43	1.078997
C16	C18	1.352584
C17	H44	1.078710
C18	C19	1.486880
C19	C20	1.510964
C19	H46	1.092126
C19	H45	1.090462
C20	C21	1.392254
C20	C22	1.392042
C21	C23	1.388601
C21	H47	1.083653
C22	H48	1.083741
C22	C24	1.388380
C23	H49	1.082432
C23	C25	1.388741
C24	H50	1.082444
C24	C25	1.388466
C25	H51	1.082206

Solvation input


CPCM Dielectric	-0.03092703Eh
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	-1079.73975071	Eh
Nuclear Repulsion	2196.48336614	Eh
Electronic Energy	-3276.22311685	Eh
One Electron Energy	-5832.69731991	Eh
Two Electron Energy	2556.47420306	Eh
Potential Energy	-2154.60033699	Eh
Kinetic Energy	1074.86058628	Eh
Virial Ratio	2.00453935
Dispersion correction	-0.027464741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.50006	-13.43029	0.06977
y	23.06338	-22.65894	0.40444
z	-2.89451	4.14297	1.24846
μ [Debye]			3.34040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73975071	Eh
Final Single Point Energy	-1079.76721545
CPCM Dielectric	-0.03092703	Eh
Nuclear Repulsion	2196.48336614	Eh
Dispersion correction	-0.027464741	Eh

Report data

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