Resmethrin_RS_CONF143_water

Title:	Resmethrin_RS_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415741
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_CONF143_water
O	2.297568	1.604039	0.273035
O	2.253444	2.063106	-1.912581
O	-1.880204	2.003036	1.344336
C	3.475521	-1.100317	-0.273462
C	2.072143	-1.290924	-0.755608
C	2.892541	-0.102866	-1.253736
C	3.764944	-0.768645	1.170008
C	4.520601	-2.013788	-0.873320
C	0.872035	-1.112785	0.104942
C	2.459365	1.285460	-1.003510
C	0.482213	-1.980741	1.042109
C	-0.769149	-1.760285	1.834402
C	1.239079	-3.226770	1.382890
C	1.603754	2.822135	0.609808
C	0.138980	2.570457	0.614160
C	-0.738397	2.414987	-0.509737
C	-0.613711	2.305475	1.706801
C	-1.945627	2.062549	-0.011325
C	-3.217709	1.644464	-0.652923
C	-3.361542	0.139733	-0.627668
C	-2.555983	-0.649413	-1.446159
C	-4.257849	-0.483414	0.233275
C	-2.647441	-2.032619	-1.408545
C	-4.353392	-1.869762	0.272497
C	-3.548182	-2.647879	-0.546938
H	1.957476	-2.054302	-1.521872
H	3.246392	-0.207737	-2.272869
H	3.999569	-1.692098	1.703172
H	4.637211	-0.118299	1.254809
H	2.937279	-0.298010	1.691642
H	5.513583	-1.563134	-0.822303
H	4.556837	-2.958350	-0.326606
H	4.311511	-2.243061	-1.918892
H	0.239432	-0.250464	-0.084184
H	-1.286050	-0.844960	1.545895
H	-0.544591	-1.697230	2.902533
H	-1.462950	-2.595946	1.714691
H	0.605072	-4.107007	1.247812
H	1.537651	-3.223728	2.434162
H	2.134112	-3.364703	0.778719
H	1.888071	3.629303	-0.064194
H	1.952259	3.077558	1.608508
H	-0.498782	2.536664	-1.553859
H	-0.392903	2.302263	2.763065
H	-3.209762	2.003165	-1.683224
H	-4.070832	2.112335	-0.156680
H	-1.847871	-0.175702	-2.116665
H	-4.889489	0.117950	0.876309
H	-2.015871	-2.631563	-2.052021
H	-5.057050	-2.340813	0.946800
H	-3.620396	-3.727272	-0.515938

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	1.441718
O1	C10	1.325609
O2	C10	1.213897
O3	C18	1.358543
O3	C17	1.351612
C4	C6	1.515160
C4	C7	1.509098
C4	C8	1.512102
C4	C5	1.496083
C5	C9	1.487461
C5	H26	1.087683
C5	C6	1.527307
C6	H27	1.083901
C6	C10	1.475704
C7	H30	1.085647
C7	H29	1.091325
C7	H28	1.091823
C8	H31	1.091652
C8	H32	1.091974
C8	H33	1.090645
C9	H34	1.086072
C9	C11	1.335511
C11	C13	1.497186
C11	C12	1.497410
C12	H35	1.090065
C12	H36	1.093301
C12	H37	1.092712
C13	H40	1.088638
C13	H39	1.092853
C13	H38	1.093173
C14	H42	1.088163
C14	H41	1.089328
C14	C15	1.486245
C15	C17	1.353005
C15	C16	1.434261
C16	C18	1.352787
C16	H43	1.078152
C17	H44	1.079102
C18	C19	1.484802
C19	H45	1.090986
C19	H46	1.092236
C19	C20	1.511801
C20	C22	1.390288
C20	C21	1.393415
C21	H47	1.084160
C21	C23	1.386737
C22	C24	1.390190
C22	H48	1.083559
C23	H49	1.082440
C23	C25	1.390052
C24	H50	1.082455
C24	C25	1.387553
C25	H51	1.082250

Solvation input


CPCM Dielectric	-0.03030289Eh
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	-1079.73408228	Eh
Nuclear Repulsion	2278.42700373	Eh
Electronic Energy	-3358.16108601	Eh
One Electron Energy	-5996.33261431	Eh
Two Electron Energy	2638.17152830	Eh
Potential Energy	-2154.59275047	Eh
Kinetic Energy	1074.85866819	Eh
Virial Ratio	2.00453587
Dispersion correction	-0.031362494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.03663	-10.12678	-0.09015
y	-19.02128	18.04172	-0.97956
z	6.19683	-5.11634	1.08050
μ [Debye]			3.71411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73408228	Eh
Final Single Point Energy	-1079.76544477
CPCM Dielectric	-0.03030289	Eh
Nuclear Repulsion	2278.42700373	Eh
Dispersion correction	-0.031362494	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License