Resmethrin_RR_CONF1140_water

Title:	Resmethrin_RR_CONF1140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405092
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_CONF1140_water
O	1.258342	-1.129600	0.047560
O	3.362858	-1.817670	0.338797
O	-2.742137	-1.840954	1.655279
C	3.946606	0.370388	-1.864261
C	4.281976	0.900950	-0.514580
C	2.918989	0.273811	-0.742917
C	3.592894	1.341713	-2.964956
C	4.659451	-0.859355	-2.369201
C	4.393974	2.356336	-0.234410
C	2.576622	-0.991774	-0.074311
C	4.015884	2.949964	0.900909
C	4.185845	4.423712	1.106359
C	3.393695	2.217797	2.048545
C	0.763630	-2.300964	0.722750
C	-0.709499	-2.160734	0.818877
C	-1.669000	-2.235977	-0.243614
C	-1.421927	-1.917167	1.941715
C	-2.883719	-2.036315	0.316519
C	-4.255324	-1.953060	-0.243354
C	-4.816771	-0.552473	-0.173007
C	-4.230560	0.473666	-0.911401
C	-5.914339	-0.258682	0.627583
C	-4.734683	1.763689	-0.854549
C	-6.423068	1.033701	0.686425
C	-5.834390	2.048618	-0.053164
H	4.957607	0.267795	0.056397
H	2.090893	0.966980	-0.835295
H	3.036298	2.204722	-2.599282
H	2.981618	0.851785	-3.724758
H	4.495811	1.709964	-3.456464
H	5.004346	-1.514348	-1.573342
H	5.537166	-0.558610	-2.943488
H	4.018325	-1.441006	-3.033501
H	4.842921	2.969058	-1.011419
H	4.824449	4.627926	1.969381
H	4.625007	4.913086	0.237299
H	3.225387	4.902006	1.315033
H	3.342540	1.141042	1.899028
H	3.953936	2.400674	2.968808
H	2.378878	2.581166	2.231427
H	1.207364	-2.379310	1.717229
H	1.039384	-3.191788	0.154173
H	-1.473519	-2.417381	-1.288854
H	-1.138269	-1.789246	2.974823
H	-4.920621	-2.644409	0.279563
H	-4.209706	-2.286323	-1.281679
H	-3.372320	0.259937	-1.538092
H	-6.378832	-1.046614	1.208240
H	-4.270680	2.548288	-1.438135
H	-7.279889	1.245727	1.312711
H	-6.229008	3.055225	-0.008398

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	1.439693
O1	C10	1.331056
O2	C10	1.212819
O3	C18	1.360327
O3	C17	1.353074
C4	C7	1.510005
C4	C6	1.524053
C4	C8	1.508436
C4	C5	1.488492
C5	C6	1.517621
C5	H26	1.087831
C5	C9	1.486333
C6	H27	1.083863
C6	C10	1.471718
C7	H30	1.091993
C7	H28	1.090092
C7	H29	1.091323
C8	H32	1.091163
C8	H31	1.086904
C8	H33	1.091171
C9	C11	1.335775
C9	H34	1.086612
C11	C12	1.497675
C11	C13	1.496748
C12	H35	1.092852
C12	H37	1.093064
C12	H36	1.089778
C13	H39	1.092794
C13	H40	1.093314
C13	H38	1.088289
C14	C15	1.482907
C14	H41	1.091800
C14	H42	1.092194
C15	C17	1.351904
C15	C16	1.433594
C16	C18	1.352463
C16	H43	1.078725
C17	H44	1.078952
C18	C19	1.483809
C19	H46	1.091450
C19	H45	1.092715
C19	C20	1.510568
C20	C21	1.393496
C20	C22	1.389933
C21	H47	1.083973
C21	C23	1.386193
C22	H48	1.083399
C22	C24	1.390152
C23	H49	1.082343
C23	C25	1.390237
C24	H50	1.082281
C24	C25	1.386936
C25	H51	1.082121

Solvation input


CPCM Dielectric	-0.03078192Eh
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	-1079.74075285	Eh
Nuclear Repulsion	2046.20812136	Eh
Electronic Energy	-3125.94887420	Eh
One Electron Energy	-5531.49391041	Eh
Two Electron Energy	2405.54503621	Eh
Potential Energy	-2154.59116100	Eh
Kinetic Energy	1074.85040816	Eh
Virial Ratio	2.00454979
Dispersion correction	-0.021917435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75692	-21.50328	-0.74635
y	16.25896	-15.60888	0.65008
z	-6.07555	5.57322	-0.50234
μ [Debye]			2.82127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74075285	Eh
Final Single Point Energy	-1079.76267028
CPCM Dielectric	-0.03078192	Eh
Nuclear Repulsion	2046.20812136	Eh
Dispersion correction	-0.021917435	Eh

Report data

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