Resmethrin_RR_CONF162_water

Title:	Resmethrin_RR_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405072
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_CONF162_water
O	1.458776	-1.753865	-1.069955
O	2.345138	-2.150458	0.943967
O	-1.881498	-2.921959	1.451481
C	1.590469	1.173582	0.091133
C	2.440834	0.963691	-1.128583
C	2.572946	0.012128	0.031293
C	1.946189	2.284622	1.046263
C	0.103408	0.935931	-0.013875
C	3.581189	1.856154	-1.455015
C	2.124307	-1.393440	0.023196
C	3.547602	2.840763	-2.357200
C	4.756521	3.680661	-2.636647
C	2.328729	3.193640	-3.153035
C	0.780633	-3.025781	-1.056734
C	-0.467456	-2.919995	-0.258041
C	-1.677156	-2.262760	-0.651910
C	-0.654925	-3.299128	1.027832
C	-2.498057	-2.284402	0.422802
C	-3.815339	-1.646930	0.690593
C	-3.618996	-0.203483	1.092221
C	-3.233225	0.128427	2.388688
C	-3.748721	0.812489	0.149781
C	-2.976628	1.448584	2.733270
C	-3.498048	2.134520	0.493325
C	-3.106855	2.456280	1.785924
H	1.895564	0.578740	-1.984259
H	3.447504	0.146049	0.659891
H	1.533910	2.086769	2.037142
H	1.529173	3.232020	0.699457
H	3.022002	2.415756	1.154246
H	-0.163575	0.231345	-0.797924
H	-0.398971	1.877651	-0.243429
H	-0.307430	0.566770	0.928583
H	4.507105	1.684988	-0.913092
H	5.036468	3.628033	-3.691961
H	4.559233	4.734271	-2.423006
H	5.617536	3.371467	-2.044308
H	2.077705	4.248631	-3.017899
H	2.508020	3.056295	-4.222625
H	1.451560	2.608438	-2.881923
H	1.438679	-3.812243	-0.687701
H	0.564321	-3.230541	-2.103342
H	-1.890313	-1.812098	-1.609041
H	-0.036011	-3.829475	1.734437
H	-4.346936	-2.194800	1.471284
H	-4.424355	-1.701648	-0.212346
H	-3.130379	-0.650792	3.134958
H	-4.047984	0.566634	-0.862443
H	-2.674969	1.691091	3.744250
H	-3.606643	2.912884	-0.251077
H	-2.906903	3.485371	2.054651

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	1.441466
O1	C10	1.329593
O2	C10	1.212296
O3	C17	1.351376
O3	C18	1.358236
C4	C6	1.522438
C4	C5	1.501626
C4	C7	1.507720
C4	C8	1.509588
C5	C9	1.484405
C5	H26	1.085213
C5	C6	1.506067
C6	H27	1.085321
C6	C10	1.475454
C7	H28	1.091312
C7	H30	1.089142
C7	H29	1.091668
C8	H32	1.091749
C8	H31	1.087407
C8	H33	1.092380
C9	H34	1.086416
C9	C11	1.335860
C11	C12	1.498334
C11	C13	1.497841
C12	H36	1.093005
C12	H35	1.093082
C12	H37	1.089868
C13	H39	1.093175
C13	H38	1.092832
C13	H40	1.088756
C14	H42	1.088166
C14	H41	1.089831
C14	C15	1.485539
C15	C17	1.353645
C15	C16	1.431944
C16	H43	1.079181
C16	C18	1.352536
C17	H44	1.078709
C18	C19	1.487721
C19	H46	1.090501
C19	C20	1.511091
C19	H45	1.091895
C20	C21	1.392771
C20	C22	1.391841
C21	C23	1.388306
C21	H47	1.083826
C22	C24	1.388750
C22	H48	1.083790
C23	C25	1.389199
C23	H49	1.082538
C24	C25	1.388299
C24	H50	1.082487
C25	H51	1.082231

Solvation input


CPCM Dielectric	-0.03088015Eh
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	-1079.73727377	Eh
Nuclear Repulsion	2191.50410207	Eh
Electronic Energy	-3271.24137584	Eh
One Electron Energy	-5822.33704066	Eh
Two Electron Energy	2551.09566482	Eh
Potential Energy	-2154.60184019	Eh
Kinetic Energy	1074.86456642	Eh
Virial Ratio	2.00453332
Dispersion correction	-0.027343628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.60202	-11.43073	-0.82871
y	24.21973	-23.16007	1.05966
z	-9.81176	8.49825	-1.31350
μ [Debye]			4.77894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73727377	Eh
Final Single Point Energy	-1079.7646174
CPCM Dielectric	-0.03088015	Eh
Nuclear Repulsion	2191.50410207	Eh
Dispersion correction	-0.027343628	Eh

Report data

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