Resmethrin_RS_CONF30_octanol

Title:	Resmethrin_RS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408982
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_CONF30_octanol
O	1.905359	1.220902	-1.490369
O	2.591967	1.481306	0.618701
O	-1.648051	0.525811	1.044601
C	5.035976	-0.263567	-0.127019
C	3.941507	-1.246904	0.106179
C	3.715670	-0.056550	-0.838270
C	5.502564	0.656024	0.974810
C	6.164346	-0.701064	-1.033204
C	3.224858	-1.361141	1.400478
C	2.717349	0.957154	-0.462193
C	1.988069	-1.846305	1.536548
C	1.337238	-1.974687	2.878964
C	1.154219	-2.299757	0.377212
C	0.769086	2.060627	-1.236306
C	-0.309231	1.309688	-0.539312
C	-1.187696	0.332495	-1.109015
C	-0.636697	1.374287	0.772661
C	-1.980449	-0.109963	-0.104638
C	-3.112896	-1.073731	-0.055340
C	-4.442632	-0.410980	-0.332061
C	-5.132118	-0.678719	-1.510007
C	-4.988793	0.498406	0.572085
C	-6.339785	-0.049914	-1.785708
C	-6.192404	1.130348	0.297535
C	-6.871957	0.859665	-0.883809
H	4.034520	-2.181042	-0.441710
H	3.709882	-0.307350	-1.892694
H	4.728838	0.933408	1.684131
H	6.303668	0.169543	1.535413
H	5.912356	1.577320	0.556469
H	6.641368	0.158165	-1.509010
H	6.930000	-1.232514	-0.464093
H	5.818101	-1.368550	-1.823823
H	3.761428	-1.055924	2.293867
H	0.438808	-1.352961	2.932496
H	2.000809	-1.678929	3.691593
H	1.012100	-3.002050	3.064867
H	1.501645	-1.915096	-0.580382
H	0.113615	-1.993986	0.502873
H	1.146514	-3.391745	0.309488
H	0.439148	2.381444	-2.223539
H	1.060676	2.950216	-0.676243
H	-1.221959	0.008877	-2.138015
H	-0.254999	1.956003	1.597177
H	-3.132438	-1.565508	0.920877
H	-2.934495	-1.855124	-0.795207
H	-4.720096	-1.385087	-2.221459
H	-4.472432	0.715555	1.499882
H	-6.862446	-0.270742	-2.707900
H	-6.603483	1.834482	1.009926
H	-7.811852	1.352712	-1.096904

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	1.336427
O1	C14	1.435550
O2	C10	1.207803
O3	C17	1.347850
O3	C18	1.354787
C4	C8	1.511884
C4	C7	1.509099
C4	C6	1.513916
C4	C5	1.489696
C5	H26	1.086944
C5	C9	1.483862
C5	C6	1.536206
C6	H27	1.083856
C6	C10	1.471623
C7	H30	1.091662
C7	H29	1.092111
C7	H28	1.085693
C8	H31	1.091886
C8	H32	1.092041
C8	H33	1.091101
C9	H34	1.085914
C9	C11	1.335495
C11	C13	1.498327
C11	C12	1.497379
C12	H37	1.093503
C12	H36	1.090030
C12	H35	1.093885
C13	H38	1.088878
C13	H40	1.094113
C13	H39	1.091853
C14	C15	1.487440
C14	H41	1.089225
C14	H42	1.090900
C15	C16	1.432190
C15	C17	1.353765
C16	H43	1.079233
C16	C18	1.353883
C17	H44	1.078848
C18	C19	1.487856
C19	C20	1.511295
C19	H45	1.093264
C19	H46	1.090782
C20	C21	1.390910
C20	C22	1.393827
C21	H47	1.083920
C21	C23	1.389196
C22	H48	1.083785
C22	C24	1.386870
C23	H49	1.082764
C23	C25	1.387070
C24	C25	1.389473
C24	H50	1.082724
C25	H51	1.082547

Solvation input


CPCM Dielectric	-0.02532900Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74999147	Eh
Nuclear Repulsion	2151.78696374	Eh
Electronic Energy	-3231.53695521	Eh
One Electron Energy	-5743.17460941	Eh
Two Electron Energy	2511.63765420	Eh
Potential Energy	-2154.61944520	Eh
Kinetic Energy	1074.86945373	Eh
Virial Ratio	2.00454059
Dispersion correction	-0.026185342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82360	-16.99460	-0.17101
y	-10.27391	9.51275	-0.76116
z	3.37759	-4.33726	-0.95967
μ [Debye]			3.14360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74999147	Eh
Final Single Point Energy	-1079.77617681
CPCM Dielectric	-0.025329	Eh
Nuclear Repulsion	2151.78696374	Eh
Dispersion correction	-0.026185342	Eh

Report data

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