Resmethrin_RR_CONF79_water

Title:	Resmethrin_RR_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415906
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_CONF79_water
O	1.738572	-2.369761	-0.831177
O	2.076894	-1.572650	1.231684
O	-2.549948	-2.549684	-0.568747
C	3.902812	0.513456	-0.267555
C	2.554349	1.103857	0.002611
C	2.659519	-0.253011	-0.679617
C	4.736271	1.054646	-1.404442
C	4.734733	0.060516	0.906643
C	1.992244	2.240923	-0.751908
C	2.151794	-1.439796	0.029713
C	1.388954	3.312711	-0.226579
C	0.825232	4.386071	-1.108683
C	1.202186	3.551133	1.241520
C	0.974326	-3.483734	-0.327251
C	-0.437289	-3.067154	-0.116297
C	-1.006717	-2.393778	1.013907
C	-1.425784	-3.133438	-1.038869
C	-2.283309	-2.093807	0.684180
C	-3.330791	-1.291435	1.361008
C	-3.458095	0.087076	0.749106
C	-2.345195	0.921577	0.653059
C	-4.681065	0.545505	0.273178
C	-2.454907	2.184285	0.091163
C	-4.794521	1.812051	-0.289299
C	-3.681617	2.634471	-0.382834
H	2.253462	1.040986	1.042699
H	2.468358	-0.258292	-1.746826
H	5.271989	1.952383	-1.089996
H	4.142738	1.311155	-2.281031
H	5.479218	0.318131	-1.715440
H	4.139489	-0.217066	1.773245
H	5.398274	0.870967	1.214076
H	5.361584	-0.791898	0.637784
H	2.066229	2.181961	-1.833885
H	-0.236822	4.544299	-0.901344
H	1.319032	5.343948	-0.925901
H	0.929060	4.147984	-2.166990
H	1.785103	2.885029	1.873455
H	1.480511	4.575313	1.498642
H	0.151194	3.439719	1.520459
H	1.426882	-3.888393	0.577733
H	1.042710	-4.240793	-1.106322
H	-0.524205	-2.151455	1.946816
H	-1.471120	-3.553212	-2.032036
H	-3.056659	-1.206601	2.414570
H	-4.295818	-1.802035	1.326907
H	-1.382059	0.579970	1.015290
H	-5.553764	-0.093233	0.340071
H	-1.580726	2.819562	0.021786
H	-5.754084	2.152706	-0.656326
H	-3.766288	3.619650	-0.822728

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	1.441856
O1	C10	1.332936
O2	C10	1.211608
O3	C18	1.359686
O3	C17	1.351121
C4	C6	1.517578
C4	C8	1.508638
C4	C7	1.509984
C4	C5	1.496635
C5	H26	1.084559
C5	C9	1.475866
C5	C6	1.522362
C6	C10	1.472886
C6	H27	1.084207
C7	H29	1.089260
C7	H28	1.091697
C7	H30	1.091396
C8	H32	1.091619
C8	H31	1.087367
C8	H33	1.091713
C9	C11	1.337408
C9	H34	1.086105
C11	C13	1.499014
C11	C12	1.499330
C12	H35	1.093611
C12	H37	1.089715
C12	H36	1.093058
C13	H38	1.087579
C13	H39	1.092026
C13	H40	1.093071
C14	H42	1.088470
C14	H41	1.089749
C14	C15	1.486841
C15	C17	1.353756
C15	C16	1.433543
C16	H43	1.077895
C16	C18	1.352180
C17	H44	1.079188
C18	C19	1.482942
C19	C20	1.513580
C19	H45	1.091942
C19	H46	1.092315
C20	C22	1.390079
C20	C21	1.394333
C21	C23	1.386433
C21	H47	1.084222
C22	C24	1.390464
C22	H48	1.083543
C23	H49	1.082858
C23	C25	1.390021
C24	C25	1.386967
C24	H50	1.082366
C25	H51	1.082245

Solvation input


CPCM Dielectric	-0.02991070Eh
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	-1079.73956861	Eh
Nuclear Repulsion	2172.41687462	Eh
Electronic Energy	-3252.15644323	Eh
One Electron Energy	-5784.25820050	Eh
Two Electron Energy	2532.10175727	Eh
Potential Energy	-2154.59696240	Eh
Kinetic Energy	1074.85739379	Eh
Virial Ratio	2.00454216
Dispersion correction	-0.025048428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75833	-15.73729	0.02104
y	21.52094	-21.12715	0.39379
z	-0.23125	-0.37708	-0.60833
μ [Debye]			1.84273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73956861	Eh
Final Single Point Energy	-1079.76461704
CPCM Dielectric	-0.0299107	Eh
Nuclear Repulsion	2172.41687462	Eh
Dispersion correction	-0.025048428	Eh

Report data

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