Resmethrin_RR_CONF500_octanol

Title:	Resmethrin_RR_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416174
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_CONF500_octanol
O	1.475058	-1.545039	0.199967
O	1.362716	-0.952910	-1.953040
O	-2.825875	-1.753788	-0.620565
C	2.143285	1.852335	-0.763394
C	3.325307	1.220590	-1.412361
C	2.532237	0.428234	-0.388420
C	2.362486	2.878933	0.321990
C	0.907145	2.119031	-1.586644
C	4.718705	1.644908	-1.119573
C	1.735616	-0.732543	-0.823203
C	5.796240	0.864630	-1.236506
C	7.173018	1.388133	-0.963565
C	5.730790	-0.573297	-1.648380
C	0.668031	-2.706582	-0.055427
C	-0.783088	-2.378001	-0.020708
C	-1.632911	-2.376174	1.132685
C	-1.570707	-1.989705	-1.052512
C	-2.860420	-1.992781	0.711696
C	-4.144568	-1.763280	1.420854
C	-4.457956	-0.294287	1.586215
C	-5.523800	0.293126	0.914635
C	-3.669296	0.498476	2.417729
C	-5.801277	1.646108	1.071604
C	-3.944110	1.847702	2.577590
C	-5.012775	2.427026	1.903424
H	3.151408	0.892133	-2.434215
H	2.980654	0.324674	0.593310
H	1.485619	2.942257	0.969352
H	2.524196	3.869183	-0.109705
H	3.219864	2.647739	0.954234
H	0.003693	2.042945	-0.977889
H	0.800059	1.443955	-2.432748
H	0.948078	3.134715	-1.985871
H	4.863289	2.678953	-0.818586
H	7.660020	0.817207	-0.168389
H	7.811699	1.292726	-1.845846
H	7.164041	2.437294	-0.667641
H	4.714634	-0.932057	-1.805376
H	6.287704	-0.734909	-2.575490
H	6.199040	-1.213088	-0.895610
H	0.919170	-3.398648	0.746854
H	0.954594	-3.171633	-0.998904
H	-1.357664	-2.634977	2.143601
H	-1.387555	-1.853008	-2.106685
H	-4.072437	-2.239890	2.400529
H	-4.961692	-2.259230	0.890767
H	-6.146101	-0.310801	0.264473
H	-2.832840	0.054937	2.946368
H	-6.636580	2.088019	0.543146
H	-3.324900	2.448866	3.231489
H	-5.229197	3.480227	2.029307

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	1.332260
O1	C14	1.437255
O2	C10	1.210020
O3	C18	1.353968
O3	C17	1.348214
C4	C7	1.509971
C4	C5	1.489106
C4	C6	1.523139
C4	C8	1.508943
C5	H26	1.087341
C5	C9	1.485708
C5	C6	1.518303
C6	H27	1.084249
C6	C10	1.473446
C7	H29	1.092294
C7	H28	1.091780
C7	H30	1.090083
C8	H31	1.092061
C8	H32	1.087698
C8	H33	1.092095
C9	H34	1.086622
C9	C11	1.335511
C11	C13	1.497183
C11	C12	1.498022
C12	H36	1.093360
C12	H37	1.090133
C12	H35	1.093358
C13	H40	1.093276
C13	H39	1.093529
C13	H38	1.089004
C14	H41	1.088890
C14	C15	1.488260
C14	H42	1.090202
C15	C17	1.354894
C15	C16	1.432661
C16	C18	1.353145
C16	H43	1.079209
C17	H44	1.078662
C18	C19	1.484794
C19	C20	1.511124
C19	H45	1.091844
C19	H46	1.093001
C20	C21	1.389999
C20	C22	1.393511
C21	C23	1.390033
C21	H47	1.083834
C22	H48	1.084364
C22	C24	1.386178
C23	C25	1.386900
C23	H49	1.082721
C24	C25	1.390022
C24	H50	1.082776
C25	H51	1.082551

Solvation input


CPCM Dielectric	-0.02401736Eh
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	-1079.75363236	Eh
Nuclear Repulsion	2086.18245099	Eh
Electronic Energy	-3165.93608335	Eh
One Electron Energy	-5611.76402084	Eh
Two Electron Energy	2445.82793749	Eh
Potential Energy	-2154.61382109	Eh
Kinetic Energy	1074.86018873	Eh
Virial Ratio	2.00455263
Dispersion correction	-0.022714479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.26228	-23.89466	0.36763
y	13.10094	-13.16223	-0.06128
z	-1.70976	2.84084	1.13108
μ [Debye]			3.02703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75363236	Eh
Final Single Point Energy	-1079.77634684
CPCM Dielectric	-0.02401736	Eh
Nuclear Repulsion	2086.18245099	Eh
Dispersion correction	-0.022714479	Eh

Report data

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