Resmethrin_RR_CONF24_water

Title:	Resmethrin_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463162
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF24_water
O	1.872726	-2.180539	-0.857151
O	2.177529	-1.667808	1.299054
O	-2.457307	-2.204364	-0.845562
C	4.054528	0.603347	0.175631
C	2.683383	1.128146	0.411798
C	2.866030	-0.140794	-0.410850
C	4.927676	1.292560	-0.845172
C	4.835128	0.021171	1.327577
C	2.128603	2.340220	-0.240376
C	2.300070	-1.386506	0.126110
C	0.868980	2.409334	-0.680682
C	0.312166	3.648457	-1.306899
C	-0.064853	1.234288	-0.584708
C	1.017561	-3.288884	-0.519660
C	-0.381631	-2.814710	-0.342195
C	-0.995221	-2.233853	0.817610
C	-1.321643	-2.765530	-1.314472
C	-2.250624	-1.880271	0.457465
C	-3.353000	-1.188170	1.176525
C	-3.430006	0.277618	0.816354
C	-3.964628	0.687117	-0.403628
C	-2.930093	1.242741	1.685251
C	-3.989473	2.030856	-0.749574
C	-2.955849	2.588636	1.343048
C	-3.483062	2.986909	0.122472
H	2.297524	0.930835	1.410285
H	2.746927	-0.023746	-1.481569
H	5.459784	2.130516	-0.390259
H	4.355235	1.679442	-1.688638
H	5.674976	0.602473	-1.240675
H	5.500566	-0.773121	0.985815
H	4.203591	-0.382967	2.115139
H	5.456974	0.797868	1.776566
H	2.775471	3.207669	-0.334377
H	-0.056276	3.445342	-2.315850
H	-0.545300	4.017927	-0.737766
H	1.049607	4.448687	-1.368347
H	0.197693	0.458344	-1.308666
H	-0.040319	0.769982	0.401516
H	-1.094414	1.525832	-0.791206
H	1.390398	-3.815468	0.358908
H	1.088110	-3.964656	-1.370863
H	-0.559737	-2.099022	1.794243
H	-1.324695	-3.084995	-2.344991
H	-3.175739	-1.294350	2.247068
H	-4.304891	-1.680774	0.961747
H	-4.370336	-0.047359	-1.088985
H	-2.512400	0.939006	2.637808
H	-4.407756	2.332455	-1.701236
H	-2.561206	3.326125	2.030043
H	-3.502273	4.034920	-0.147013

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	1.334134
O1	C14	1.440012
O2	C10	1.212413
O3	C18	1.358541
O3	C17	1.350747
C4	C5	1.487020
C4	C7	1.509782
C4	C8	1.508391
C4	C6	1.519945
C5	C9	1.483993
C5	H26	1.088483
C5	C6	1.523259
C6	C10	1.469842
C6	H27	1.083663
C7	H30	1.091375
C7	H29	1.090322
C7	H28	1.091904
C8	H32	1.087392
C8	H31	1.091104
C8	H33	1.091578
C9	H34	1.086159
C9	C11	1.336150
C11	C12	1.495866
C11	C13	1.503991
C12	H37	1.089937
C12	H36	1.093466
C12	H35	1.093155
C13	H39	1.090330
C13	H40	1.089787
C13	H38	1.093222
C14	H42	1.089124
C14	H41	1.090037
C14	C15	1.487976
C15	C17	1.353279
C15	C16	1.434934
C16	H43	1.077793
C16	C18	1.353056
C17	H44	1.078905
C18	C19	1.487039
C19	C20	1.511353
C19	H45	1.090302
C19	H46	1.093108
C20	C21	1.393509
C20	C22	1.391531
C21	C23	1.387779
C21	H47	1.083406
C22	H48	1.083553
C22	C24	1.388956
C23	H49	1.082397
C23	C25	1.389588
C24	C25	1.387941
C24	H50	1.082403
C25	H51	1.082275

Solvation input


CPCM Dielectric	-0.02729193Eh
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	-1079.73765266	Eh
Nuclear Repulsion	2228.97005996	Eh
Electronic Energy	-3308.70771262	Eh
One Electron Energy	-5897.58545703	Eh
Two Electron Energy	2588.87774441	Eh
Potential Energy	-2154.59862402	Eh
Kinetic Energy	1074.86097136	Eh
Virial Ratio	2.00453703
Dispersion correction	-0.029101058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78620	-13.03694	-0.25074
y	16.13956	-15.81331	0.32625
z	-1.83745	1.03303	-0.80442
μ [Debye]			2.29664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73765266	Eh
Final Single Point Energy	-1079.76675372
CPCM Dielectric	-0.02729193	Eh
Nuclear Repulsion	2228.97005996	Eh
Dispersion correction	-0.029101058	Eh

Report data

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