Resmethrin_RR_CONF718_water

Title:	Resmethrin_RR_CONF718_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409111
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_CONF718_water
O	1.589737	-1.596828	0.076850
O	2.049500	0.269773	1.222729
O	-1.905597	0.439160	-1.018790
C	4.874267	-0.075179	-0.169968
C	4.065942	0.956808	-0.874805
C	3.453343	-0.409942	-0.597660
C	5.951993	-0.817904	-0.922077
C	5.209919	0.133207	1.286040
C	4.314951	1.384829	-2.272953
C	2.325235	-0.510354	0.339057
C	3.442945	2.071526	-3.017017
C	3.774787	2.507374	-4.410780
C	2.079385	2.464968	-2.538003
C	0.378677	-1.783063	0.804053
C	-0.715373	-0.932139	0.258881
C	-2.037893	-0.820116	0.797562
C	-0.693455	-0.150246	-0.843326
C	-2.717137	0.021070	-0.018302
C	-4.112109	0.539873	-0.016868
C	-4.919416	-0.068622	1.095993
C	-5.514093	-1.317286	0.933844
C	-5.058065	0.587832	2.314477
C	-6.235729	-1.897010	1.967696
C	-5.780851	0.011335	3.351086
C	-6.372161	-1.232772	3.180070
H	3.676435	1.733029	-0.221850
H	3.385984	-1.080000	-1.446709
H	5.677606	-1.026223	-1.955883
H	6.160267	-1.774241	-0.439149
H	6.880580	-0.244014	-0.931244
H	5.294704	-0.820658	1.810007
H	4.480403	0.745133	1.811892
H	6.174671	0.637811	1.366412
H	5.278733	1.133786	-2.705994
H	4.780878	2.211642	-4.707320
H	3.070359	2.083487	-5.130958
H	3.698313	3.593249	-4.509554
H	1.824485	2.048272	-1.564613
H	1.993500	3.552749	-2.469904
H	1.315843	2.142944	-3.250248
H	0.524361	-1.603524	1.871562
H	0.134618	-2.839473	0.686328
H	-2.419456	-1.310177	1.679375
H	0.061814	0.082660	-1.578137
H	-4.580511	0.322392	-0.981396
H	-4.100318	1.629262	0.081509
H	-5.411371	-1.839937	-0.010038
H	-4.599944	1.560026	2.453250
H	-6.694517	-2.867074	1.825878
H	-5.883890	0.536800	4.291694
H	-6.937460	-1.682140	3.986143

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	1.337959
O1	C14	1.424842
O2	C10	1.210580
O3	C17	1.359219
O3	C18	1.354390
C4	C8	1.508657
C4	C7	1.509570
C4	C6	1.521188
C4	C5	1.488349
C5	H26	1.086547
C5	C9	1.483248
C5	C6	1.523185
C6	H27	1.083697
C6	C10	1.469745
C7	H30	1.091654
C7	H29	1.091411
C7	H28	1.089697
C8	H32	1.087735
C8	H33	1.091710
C8	H31	1.091599
C9	H34	1.086012
C9	C11	1.336255
C11	C13	1.497847
C11	C12	1.497551
C12	H35	1.089776
C12	H36	1.092957
C12	H37	1.093037
C13	H39	1.093289
C13	H38	1.089081
C13	H40	1.092698
C14	C15	1.489372
C14	H42	1.090608
C14	H41	1.092261
C15	C17	1.351554
C15	C16	1.432406
C16	H43	1.078584
C16	C18	1.354474
C17	H44	1.079177
C18	C19	1.488323
C19	H46	1.093885
C19	H45	1.094081
C19	C20	1.503486
C20	C22	1.390992
C20	C21	1.392514
C21	H47	1.083803
C21	C23	1.387692
C22	H48	1.083648
C22	C24	1.389002
C23	C25	1.389128
C23	H49	1.082415
C24	H50	1.082346
C24	C25	1.388055
C25	H51	1.082242

Solvation input


CPCM Dielectric	-0.03019921Eh
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	-1079.73926451	Eh
Nuclear Repulsion	2067.58271680	Eh
Electronic Energy	-3147.32198131	Eh
One Electron Energy	-5574.35100059	Eh
Two Electron Energy	2427.02901928	Eh
Potential Energy	-2154.58597908	Eh
Kinetic Energy	1074.84671457	Eh
Virial Ratio	2.00455186
Dispersion correction	-0.023214325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32330	-22.30011	0.02319
y	6.43008	-7.08619	-0.65611
z	-9.56897	8.89566	-0.67331
μ [Debye]			2.39032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73926451	Eh
Final Single Point Energy	-1079.76247884
CPCM Dielectric	-0.03019921	Eh
Nuclear Repulsion	2067.5827168	Eh
Dispersion correction	-0.023214325	Eh

Report data

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