Resmethrin_RR_CONF159_water

Title:	Resmethrin_RR_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463145
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF159_water
O	1.385017	-1.506679	0.022655
O	1.193391	-0.442865	-1.934255
O	-2.849518	-0.089039	-0.114336
C	3.330017	1.457074	-0.606951
C	3.994501	0.546787	-1.590111
C	3.094733	-0.046039	-0.532544
C	4.153637	2.037252	0.515538
C	2.255008	2.392587	-1.099217
C	5.452987	0.261322	-1.555917
C	1.807763	-0.655591	-0.912500
C	6.381009	1.016155	-2.149744
C	7.833868	0.654747	-2.101194
C	6.062286	2.271315	-2.901909
C	0.143041	-2.195054	-0.200846
C	-1.029058	-1.337967	0.112441
C	-1.476299	-0.922989	1.409801
C	-1.900095	-0.794945	-0.767894
C	-2.583248	-0.170549	1.216306
C	-3.527903	0.505536	2.142953
C	-4.909410	-0.099431	2.071505
C	-5.854894	0.391841	1.175961
C	-5.244618	-1.188829	2.871172
C	-7.110246	-0.194352	1.080463
C	-6.499730	-1.774581	2.780518
C	-7.436281	-1.280244	1.881941
H	3.551752	0.576296	-2.582665
H	3.591975	-0.535972	0.297748
H	3.511505	2.344491	1.343030
H	4.695441	2.921180	0.171882
H	4.885472	1.331492	0.907490
H	1.514487	2.590146	-0.321820
H	1.732978	2.021970	-1.978028
H	2.707739	3.348406	-1.369936
H	5.772120	-0.626804	-1.017820
H	8.012703	-0.256996	-1.531656
H	8.234169	0.508845	-3.107749
H	8.422260	1.457622	-1.649939
H	6.586188	3.123522	-2.461661
H	6.407329	2.201799	-3.936678
H	4.999107	2.506149	-2.917845
H	0.184779	-3.049903	0.472343
H	0.093096	-2.575716	-1.221578
H	-1.031411	-1.170144	2.361095
H	-1.972754	-0.830288	-1.843668
H	-3.576520	1.574350	1.917201
H	-3.125609	0.411725	3.152360
H	-5.611189	1.243060	0.551360
H	-4.517304	-1.580240	3.572783
H	-7.835002	0.198741	0.379161
H	-6.746457	-2.617858	3.412644
H	-8.414958	-1.736548	1.809521

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	1.333259
O1	C14	1.437469
O2	C10	1.211069
O3	C17	1.351608
O3	C18	1.359467
C4	C8	1.507698
C4	C7	1.508290
C4	C6	1.523235
C4	C5	1.495582
C5	H26	1.087226
C5	C9	1.486553
C5	C6	1.509792
C6	H27	1.084744
C6	C10	1.473843
C7	H28	1.091546
C7	H29	1.092236
C7	H30	1.089636
C8	H33	1.091716
C8	H31	1.091672
C8	H32	1.087281
C9	C11	1.335525
C9	H34	1.086353
C11	C12	1.497923
C11	C13	1.497586
C12	H35	1.089785
C12	H36	1.093015
C12	H37	1.092906
C13	H39	1.092993
C13	H40	1.088922
C13	H38	1.092954
C14	H42	1.090547
C14	H41	1.088895
C14	C15	1.485450
C15	C16	1.433658
C15	C17	1.352246
C16	H43	1.078875
C16	C18	1.352384
C17	H44	1.078804
C18	C19	1.485981
C19	H46	1.090662
C19	H45	1.093477
C19	C20	1.509851
C20	C21	1.391865
C20	C22	1.392343
C21	H47	1.083555
C21	C23	1.388759
C22	H48	1.083719
C22	C24	1.388031
C23	H49	1.082413
C23	C25	1.388462
C24	C25	1.388862
C24	H50	1.082393
C25	H51	1.082251

Solvation input


CPCM Dielectric	-0.03043273Eh
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	-1079.74044168	Eh
Nuclear Repulsion	2031.59267694	Eh
Electronic Energy	-3111.33311862	Eh
One Electron Energy	-5502.75641993	Eh
Two Electron Energy	2391.42330132	Eh
Potential Energy	-2154.60053671	Eh
Kinetic Energy	1074.86009503	Eh
Virial Ratio	2.00454045
Dispersion correction	-0.022603271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.72032	-29.95423	0.76609
y	13.14519	-13.02851	0.11668
z	-4.99205	6.06996	1.07792
μ [Debye]			3.37438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74044168	Eh
Final Single Point Energy	-1079.76304495
CPCM Dielectric	-0.03043273	Eh
Nuclear Repulsion	2031.59267694	Eh
Dispersion correction	-0.022603271	Eh

Report data

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