Resmethrin_RR_CONF972_water

Title:	Resmethrin_RR_CONF972_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415879
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_CONF972_water
O	1.036605	-1.182294	-0.169828
O	3.140008	-1.881540	0.104749
O	-3.114251	-2.531835	-0.020603
C	3.755206	0.637430	-1.684729
C	4.039877	0.958757	-0.249229
C	2.699013	0.357358	-0.629107
C	3.432500	1.752837	-2.649221
C	4.518154	-0.492124	-2.333173
C	4.074729	2.339761	0.271836
C	2.355744	-1.008715	-0.197927
C	5.017859	2.869422	1.058257
C	4.910380	4.287137	1.534496
C	6.233993	2.142129	1.545299
C	0.532578	-2.464147	0.246895
C	-0.938462	-2.331025	0.368838
C	-1.660006	-1.578737	1.352226
C	-1.875313	-2.881438	-0.435513
C	-2.973589	-1.734689	1.071281
C	-4.210916	-1.185671	1.679691
C	-4.909268	-0.216053	0.756301
C	-6.120366	-0.542131	0.156947
C	-4.330204	1.019732	0.475057
C	-6.746097	0.350747	-0.705547
C	-4.951955	1.912984	-0.384070
C	-6.164066	1.580178	-0.977971
H	4.715190	0.257677	0.229661
H	1.859301	1.043384	-0.642673
H	4.349944	2.224058	-3.007174
H	2.809043	2.529703	-2.208930
H	2.902303	1.360367	-3.518758
H	3.906088	-1.002125	-3.079551
H	4.877203	-1.234410	-1.624212
H	5.391931	-0.088655	-2.848103
H	3.240087	2.975220	-0.010408
H	5.759093	4.882410	1.188061
H	3.996113	4.770312	1.190492
H	4.927343	4.334964	2.626503
H	6.195229	2.011322	2.630250
H	6.370956	1.160026	1.096715
H	7.133941	2.726808	1.339510
H	0.978301	-2.742831	1.203426
H	0.797131	-3.226081	-0.488770
H	-1.246846	-0.999306	2.163101
H	-1.811511	-3.525102	-1.299130
H	-3.929346	-0.685331	2.607809
H	-4.892657	-1.995682	1.951282
H	-6.580974	-1.499978	0.367597
H	-3.383921	1.283514	0.933674
H	-7.689467	0.083317	-1.164072
H	-4.492179	2.871083	-0.589593
H	-6.650610	2.276613	-1.648356

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	1.439044
O1	C10	1.330807
O2	C10	1.211819
O3	C17	1.352531
O3	C18	1.359205
C4	C7	1.509476
C4	C6	1.519316
C4	C8	1.509457
C4	C5	1.498315
C5	C6	1.517862
C5	H26	1.084849
C5	C9	1.476447
C6	H27	1.084404
C6	C10	1.473060
C7	H28	1.091734
C7	H29	1.089071
C7	H30	1.091438
C8	H33	1.091525
C8	H32	1.087442
C8	H31	1.091699
C9	H34	1.086323
C9	C11	1.337345
C11	C12	1.499424
C11	C13	1.498381
C12	H36	1.089808
C12	H37	1.093185
C12	H35	1.093015
C13	H38	1.093495
C13	H40	1.092751
C13	H39	1.088353
C14	C15	1.482076
C14	H42	1.091666
C14	H41	1.091460
C15	C16	1.433044
C15	C17	1.351897
C16	C18	1.352313
C16	H43	1.078870
C17	H44	1.078985
C18	C19	1.484103
C19	H46	1.093001
C19	H45	1.091341
C19	C20	1.510134
C20	C21	1.390076
C20	C22	1.393405
C21	C23	1.390204
C21	H47	1.083515
C22	H48	1.084141
C22	C24	1.386569
C23	C25	1.387255
C23	H49	1.082456
C24	C25	1.390213
C24	H50	1.082399
C25	H51	1.082203

Solvation input


CPCM Dielectric	-0.03197368Eh
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	-1079.74220567	Eh
Nuclear Repulsion	2016.95127206	Eh
Electronic Energy	-3096.69347773	Eh
One Electron Energy	-5473.00808192	Eh
Two Electron Energy	2376.31460419	Eh
Potential Energy	-2154.59527984	Eh
Kinetic Energy	1074.85307417	Eh
Virial Ratio	2.00454865
Dispersion correction	-0.020943316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.21581	-27.62458	-0.40877
y	18.50135	-17.62373	0.87762
z	-2.38845	2.44523	0.05679
μ [Debye]			2.46508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74220567	Eh
Final Single Point Energy	-1079.76314898
CPCM Dielectric	-0.03197368	Eh
Nuclear Repulsion	2016.95127206	Eh
Dispersion correction	-0.020943316	Eh

Report data

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