Resmethrin_RR_CONF316_water

Title:	Resmethrin_RR_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416005
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_CONF316_water
O	1.465797	-1.652393	-0.108803
O	2.093465	0.082457	1.155885
O	-2.362828	0.187500	1.204045
C	4.639596	-0.194914	-0.714327
C	3.846432	1.030932	-1.055451
C	3.141603	-0.301473	-0.962620
C	5.525837	-0.806479	-1.771395
C	5.202650	-0.327663	0.678859
C	3.966795	1.700992	-2.371137
C	2.199686	-0.569142	0.140372
C	4.514560	2.901814	-2.582332
C	4.588057	3.488072	-3.959656
C	5.107703	3.756889	-1.504786
C	0.507700	-2.064999	0.882604
C	-0.758160	-1.290573	0.792777
C	-1.839178	-1.504353	-0.124445
C	-1.136979	-0.249372	1.569791
C	-2.786450	-0.584729	0.169458
C	-4.142630	-0.311287	-0.371869
C	-5.204619	-0.458753	0.690688
C	-5.638457	-1.723296	1.081556
C	-5.734427	0.658577	1.326939
C	-6.584455	-1.867391	2.086051
C	-6.680863	0.517705	2.334450
C	-7.107459	-0.745728	2.718057
H	3.669898	1.688293	-0.209890
H	2.876685	-0.774416	-1.902370
H	5.078116	-0.780959	-2.764165
H	5.743343	-1.849080	-1.532803
H	6.477897	-0.274209	-1.822826
H	4.628714	0.212823	1.428401
H	6.218239	0.072190	0.698753
H	5.258131	-1.374641	0.983537
H	3.585832	1.155191	-3.229788
H	5.624384	3.685827	-4.245442
H	4.150432	2.831538	-4.711346
H	4.068270	4.448529	-4.005424
H	5.023573	3.326740	-0.508699
H	6.169071	3.930385	-1.700252
H	4.635249	4.742148	-1.486456
H	0.941426	-2.001917	1.880697
H	0.326957	-3.115747	0.662838
H	-1.902606	-2.259976	-0.891946
H	-0.666934	0.262721	2.394523
H	-4.320368	-1.011409	-1.189287
H	-4.184216	0.694000	-0.800016
H	-5.232407	-2.602721	0.595142
H	-5.407541	1.648250	1.030882
H	-6.914177	-2.856780	2.375858
H	-7.083719	1.397315	2.819778
H	-7.844931	-0.856895	3.502301

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	1.439125
O1	C10	1.331959
O2	C10	1.211252
O3	C18	1.358736
O3	C17	1.351789
C4	C5	1.499391
C4	C8	1.508516
C4	C7	1.508916
C4	C6	1.522165
C5	C9	1.481384
C5	H26	1.085477
C5	C6	1.510200
C6	H27	1.084890
C6	C10	1.474939
C7	H30	1.091959
C7	H29	1.091445
C7	H28	1.089357
C8	H32	1.091650
C8	H33	1.091819
C8	H31	1.087815
C9	C11	1.336646
C9	H34	1.086422
C11	C12	1.498707
C11	C13	1.498024
C12	H35	1.093048
C12	H36	1.089766
C12	H37	1.093047
C13	H38	1.088253
C13	H39	1.093074
C13	H40	1.092833
C14	C15	1.486676
C14	H41	1.090086
C14	H42	1.088594
C15	C16	1.433736
C15	C17	1.353275
C16	H43	1.078910
C16	C18	1.352557
C17	H44	1.078594
C18	C19	1.485607
C19	H46	1.093454
C19	C20	1.509501
C19	H45	1.090841
C20	C22	1.390661
C20	C21	1.392861
C21	C23	1.387330
C21	H47	1.083911
C22	C24	1.389484
C22	H48	1.083493
C23	H49	1.082403
C23	C25	1.389638
C24	H50	1.082382
C24	C25	1.387588
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.03080059Eh
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	-1079.74101275	Eh
Nuclear Repulsion	2021.02034832	Eh
Electronic Energy	-3100.76136107	Eh
One Electron Energy	-5481.65985396	Eh
Two Electron Energy	2380.89849289	Eh
Potential Energy	-2154.59414812	Eh
Kinetic Energy	1074.85313537	Eh
Virial Ratio	2.00454748
Dispersion correction	-0.021763297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.18550	-28.87151	0.31399
y	9.60750	-10.27906	-0.67156
z	-12.67462	11.64497	-1.02965
μ [Debye]			3.22494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74101275	Eh
Final Single Point Energy	-1079.76277605
CPCM Dielectric	-0.03080059	Eh
Nuclear Repulsion	2021.02034832	Eh
Dispersion correction	-0.021763297	Eh

Report data

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