Resmethrin_RS_CONF5_water

Title:	Resmethrin_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408912
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_RS_CONF5_water
O	2.322959	1.362848	0.265325
O	2.193768	1.609512	-1.949567
O	-1.912590	2.038166	1.380000
C	4.166973	-1.019458	-0.178075
C	2.785162	-1.567535	-0.243841
C	3.168630	-0.361443	-1.113957
C	4.672414	-0.342257	1.071974
C	5.252672	-1.795754	-0.888592
C	1.827224	-1.475434	0.883777
C	2.526664	0.956696	-0.979726
C	0.503024	-1.554741	0.732379
C	-0.425457	-1.521835	1.905320
C	-0.130820	-1.672714	-0.625388
C	1.587302	2.578245	0.491384
C	0.123209	2.322990	0.541246
C	-0.794839	2.069664	-0.532056
C	-0.618637	2.285169	1.672698
C	-2.014377	1.904086	0.032481
C	-3.358421	1.590420	-0.523277
C	-3.678078	0.114704	-0.460108
C	-3.667993	-0.657237	-1.617921
C	-3.955753	-0.506223	0.755920
C	-3.918431	-2.022719	-1.564671
C	-4.198821	-1.871646	0.813382
C	-4.177118	-2.635820	-0.346828
H	2.667029	-2.462653	-0.850705
H	3.317064	-0.600168	-2.160703
H	5.150279	-1.086243	1.712612
H	5.426659	0.406248	0.824581
H	3.903117	0.144161	1.664056
H	4.877496	-2.297818	-1.781007
H	6.069015	-1.138095	-1.193485
H	5.670349	-2.559122	-0.229181
H	2.236053	-1.377108	1.884866
H	0.109615	-1.453502	2.852326
H	-1.052398	-2.417279	1.932532
H	-1.111849	-0.673799	1.841384
H	0.157366	-0.849376	-1.283151
H	-1.218551	-1.674798	-0.563187
H	0.167602	-2.594497	-1.131151
H	1.846779	3.327160	-0.256539
H	1.934638	2.938772	1.457866
H	-0.577820	2.022662	-1.587243
H	-0.367647	2.428683	2.712435
H	-3.385063	1.925430	-1.560261
H	-4.118431	2.163583	0.013745
H	-3.458516	-0.186087	-2.571059
H	-3.982174	0.078345	1.667904
H	-3.905934	-2.607392	-2.475541
H	-4.408441	-2.339568	1.766828
H	-4.366897	-3.700386	-0.301190

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	1.438570
O1	C10	1.325371
O2	C10	1.215558
O3	C17	1.349443
O3	C18	1.357993
C4	C5	1.487990
C4	C8	1.512023
C4	C6	1.518403
C4	C7	1.508872
C5	H26	1.087877
C5	C9	1.482447
C5	C6	1.535841
C6	C10	1.472287
C6	H27	1.083836
C7	H30	1.085809
C7	H29	1.091031
C7	H28	1.091919
C8	H33	1.091791
C8	H31	1.090518
C8	H32	1.091738
C9	H34	1.085812
C9	C11	1.335184
C11	C12	1.496312
C11	C13	1.503066
C12	H35	1.089859
C12	H37	1.092880
C12	H36	1.093442
C13	H39	1.089510
C13	H38	1.092515
C13	H40	1.092948
C14	H42	1.088444
C14	C15	1.487014
C14	H41	1.089766
C15	C17	1.353495
C15	C16	1.434909
C16	H43	1.078298
C16	C18	1.354028
C17	H44	1.079187
C18	C19	1.487853
C19	H46	1.092943
C19	C20	1.511261
C19	H45	1.090081
C20	C22	1.393333
C20	C21	1.391591
C21	C23	1.389279
C21	H47	1.083667
C22	H48	1.083574
C22	C24	1.388079
C23	H49	1.082443
C23	C25	1.387787
C24	H50	1.082567
C24	C25	1.389432
C25	H51	1.082312

Solvation input


CPCM Dielectric	-0.03007810Eh
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	-1079.73463723	Eh
Nuclear Repulsion	2256.14775708	Eh
Electronic Energy	-3335.88239431	Eh
One Electron Energy	-5951.90106273	Eh
Two Electron Energy	2616.01866842	Eh
Potential Energy	-2154.58380323	Eh
Kinetic Energy	1074.84916601	Eh
Virial Ratio	2.00454526
Dispersion correction	-0.030777320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.80217	-10.82901	-0.02684
y	-13.83915	13.27279	-0.56636
z	2.56322	-1.63362	0.92959
μ [Debye]			2.76768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73463723	Eh
Final Single Point Energy	-1079.76541455
CPCM Dielectric	-0.0300781	Eh
Nuclear Repulsion	2256.14775708	Eh
Dispersion correction	-0.030777320	Eh

Report data

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