Resmethrin_RR_CONF331_water

Title:	Resmethrin_RR_CONF331_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463181
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_CONF331_water
O	1.121603	-1.396076	-1.349981
O	2.177326	-1.820126	0.572206
O	-1.872667	-2.934682	1.408637
C	1.162226	1.524420	-0.229042
C	2.080347	1.358093	-1.392852
C	2.185867	0.394007	-0.230619
C	1.426861	2.621514	0.773575
C	-0.309511	1.243097	-0.413279
C	3.195748	2.304626	-1.659823
C	1.834036	-1.034918	-0.286192
C	4.407484	1.958645	-2.101943
C	5.468132	2.985490	-2.356426
C	4.813754	0.544663	-2.381060
C	0.528988	-2.710769	-1.342484
C	-0.636503	-2.725909	-0.421419
C	-1.887335	-2.060549	-0.624842
C	-0.689005	-3.237382	0.830391
C	-2.595342	-2.206875	0.518359
C	-3.877197	-1.611039	0.983495
C	-3.657349	-0.168213	1.376885
C	-4.057142	0.862091	0.531729
C	-2.981541	0.151184	2.552936
C	-3.785311	2.186794	0.850580
C	-2.706876	1.473382	2.872427
C	-3.105427	2.496113	2.020122
H	1.604807	0.946873	-2.279418
H	3.022243	0.562879	0.438647
H	2.490324	2.786678	0.945295
H	0.970783	2.375479	1.734469
H	0.991493	3.564392	0.436918
H	-0.828619	2.175063	-0.645381
H	-0.753920	0.839865	0.498834
H	-0.514916	0.551937	-1.226813
H	2.986384	3.358738	-1.497777
H	5.126466	3.995079	-2.129221
H	6.357514	2.784651	-1.753731
H	5.792459	2.964140	-3.399833
H	5.671983	0.260090	-1.766964
H	4.018457	-0.176948	-2.204180
H	5.133760	0.438635	-3.420789
H	1.266861	-3.468567	-1.079926
H	0.224455	-2.877816	-2.373614
H	-2.201031	-1.519249	-1.504045
H	0.005396	-3.818278	1.416853
H	-4.275258	-2.185398	1.822294
H	-4.612202	-1.666510	0.179698
H	-4.583084	0.626566	-0.385954
H	-2.663052	-0.639103	3.222805
H	-4.103788	2.976508	0.182359
H	-2.179651	1.706179	3.788671
H	-2.889429	3.527085	2.268305

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	1.442105
O1	C10	1.330279
O2	C10	1.212950
O3	C17	1.351685
O3	C18	1.358145
C4	C5	1.491665
C4	C7	1.509599
C4	C6	1.525017
C4	C8	1.509667
C5	C9	1.487050
C5	H26	1.086848
C5	C6	1.513731
C6	H27	1.084417
C6	C10	1.472651
C7	H28	1.089826
C7	H30	1.091743
C7	H29	1.091722
C8	H32	1.091808
C8	H33	1.087074
C8	H31	1.091744
C9	H34	1.086851
C9	C11	1.335469
C11	C12	1.498048
C11	C13	1.497433
C12	H37	1.092860
C12	H36	1.092967
C12	H35	1.089783
C13	H40	1.093015
C13	H38	1.093002
C13	H39	1.088350
C14	H42	1.088060
C14	H41	1.089794
C14	C15	1.485584
C15	C16	1.431316
C15	C17	1.353288
C16	C18	1.352625
C16	H43	1.079078
C17	H44	1.078689
C18	C19	1.488128
C19	C20	1.511567
C19	H45	1.091753
C19	H46	1.090596
C20	C22	1.393494
C20	C21	1.391276
C21	C23	1.389387
C21	H47	1.083619
C22	C24	1.387704
C22	H48	1.083842
C23	C25	1.387714
C23	H49	1.082402
C24	H50	1.082434
C24	C25	1.389693
C25	H51	1.082198

Solvation input


CPCM Dielectric	-0.03011706Eh
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	-1079.73570216	Eh
Nuclear Repulsion	2200.89297805	Eh
Electronic Energy	-3280.62868021	Eh
One Electron Energy	-5841.21504922	Eh
Two Electron Energy	2560.58636901	Eh
Potential Energy	-2154.60217716	Eh
Kinetic Energy	1074.86647500	Eh
Virial Ratio	2.00453008
Dispersion correction	-0.027921246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03262	-15.66073	-0.62811
y	18.89371	-18.06567	0.82804
z	-8.16420	7.00946	-1.15474
μ [Debye]			3.94887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73570216	Eh
Final Single Point Energy	-1079.76362341
CPCM Dielectric	-0.03011706	Eh
Nuclear Repulsion	2200.89297805	Eh
Dispersion correction	-0.027921246	Eh

Report data

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