Resmethrin_RR_CONF653_water

Title:	Resmethrin_RR_CONF653_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415940
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_CONF653_water
O	1.605772	-2.175804	-0.632784
O	2.101868	-1.207424	1.321558
O	-2.274499	-2.057004	1.501954
C	4.237089	0.222551	-0.550982
C	3.146920	1.161578	-0.132628
C	2.783365	-0.183117	-0.732551
C	5.007874	0.484374	-1.821692
C	5.078858	-0.419874	0.523642
C	2.812468	2.393135	-0.873726
C	2.144557	-1.209874	0.111027
C	2.516681	3.584530	-0.342310
C	2.174813	4.752297	-1.219027
C	2.484342	3.885472	1.125406
C	0.876982	-3.219016	0.039097
C	-0.501846	-2.779045	0.376439
C	-1.606438	-2.641515	-0.527024
C	-0.970778	-2.405441	1.589347
C	-2.656279	-2.206363	0.205923
C	-4.055902	-1.852761	-0.140966
C	-4.312985	-0.370512	-0.013597
C	-4.986188	0.147628	1.087360
C	-3.850331	0.506111	-0.992274
C	-5.199860	1.515667	1.206351
C	-4.063654	1.871703	-0.877619
C	-4.740558	2.381427	0.224078
H	3.006229	1.209953	0.941562
H	2.442374	-0.174981	-1.762073
H	4.385669	0.879226	-2.623486
H	5.464398	-0.438002	-2.185252
H	5.812101	1.199891	-1.639563
H	5.415168	-1.412005	0.215828
H	4.560226	-0.519289	1.474667
H	5.969081	0.186189	0.701470
H	2.794504	2.308315	-1.956431
H	1.191400	5.156804	-0.966072
H	2.888133	5.568730	-1.079522
H	2.168315	4.487541	-2.276113
H	3.107503	4.754062	1.350445
H	1.470892	4.145764	1.441344
H	2.825296	3.065228	1.753254
H	1.416655	-3.558999	0.922936
H	0.854767	-4.039255	-0.676374
H	-1.612096	-2.849682	-1.585627
H	-0.517095	-2.350864	2.566557
H	-4.752679	-2.406567	0.493501
H	-4.233534	-2.178470	-1.166935
H	-5.352701	-0.522929	1.855570
H	-3.321639	0.114162	-1.853620
H	-5.727933	1.903768	2.067846
H	-3.703706	2.539310	-1.649876
H	-4.909791	3.446552	0.313932

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	1.332878
O1	C14	1.439045
O2	C10	1.211286
O3	C17	1.352307
O3	C18	1.359324
C4	C7	1.509094
C4	C6	1.520147
C4	C8	1.508675
C4	C5	1.498419
C5	H26	1.084444
C5	C9	1.475743
C5	C6	1.516669
C6	C10	1.474425
C6	H27	1.084554
C7	H28	1.089000
C7	H29	1.091498
C7	H30	1.091749
C8	H33	1.091527
C8	H31	1.091869
C8	H32	1.087801
C9	C11	1.337653
C9	H34	1.086171
C11	C13	1.498600
C11	C12	1.499729
C12	H37	1.089756
C12	H36	1.093092
C12	H35	1.093029
C13	H39	1.093000
C13	H40	1.087770
C13	H38	1.092438
C14	C15	1.486116
C14	H42	1.088662
C14	H41	1.089957
C15	C17	1.353005
C15	C16	1.433626
C16	C18	1.352307
C16	H43	1.078891
C17	H44	1.078771
C18	C19	1.484692
C19	C20	1.509760
C19	H46	1.090987
C19	H45	1.093045
C20	C22	1.392956
C20	C21	1.390603
C21	C23	1.389728
C21	H47	1.083571
C22	C24	1.386901
C22	H48	1.084000
C23	C25	1.387573
C23	H49	1.082431
C24	C25	1.389875
C24	H50	1.082424
C25	H51	1.082222

Solvation input


CPCM Dielectric	-0.03155204Eh
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	-1079.74189704	Eh
Nuclear Repulsion	2086.98035679	Eh
Electronic Energy	-3166.72225384	Eh
One Electron Energy	-5613.73802203	Eh
Two Electron Energy	2447.01576819	Eh
Potential Energy	-2154.59534635	Eh
Kinetic Energy	1074.85344931	Eh
Virial Ratio	2.00454801
Dispersion correction	-0.021732234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28632	-20.26271	0.02361
y	19.08416	-19.14359	-0.05943
z	-5.59867	4.39105	-1.20761
μ [Debye]			3.07381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74189704	Eh
Final Single Point Energy	-1079.76362928
CPCM Dielectric	-0.03155204	Eh
Nuclear Repulsion	2086.98035679	Eh
Dispersion correction	-0.021732234	Eh

Report data

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