Resmethrin_RR_CONF78_octanol

Title:	Resmethrin_RR_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409292
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_CONF78_octanol
O	1.712619	-2.131942	0.071700
O	1.214030	-1.177137	-1.889138
O	-2.381963	-2.720647	1.395813
C	1.765332	1.323829	0.019651
C	2.748380	1.236186	-1.115147
C	2.492798	0.018769	-0.258629
C	2.140167	2.037639	1.295886
C	0.297202	1.451631	-0.309744
C	4.073600	1.883732	-1.069919
C	1.749262	-1.133272	-0.805621
C	4.679183	2.541839	-2.064206
C	6.041012	3.139076	-1.866929
C	4.104489	2.754634	-3.431624
C	0.857576	-3.255718	-0.204904
C	-0.547644	-2.940996	0.166952
C	-1.531163	-2.215535	-0.583426
C	-1.130464	-3.217546	1.357342
C	-2.620649	-2.107630	0.212132
C	-3.916612	-1.397447	0.057285
C	-3.924746	-0.106425	0.842868
C	-4.361947	-0.075249	2.163625
C	-3.441371	1.066180	0.268268
C	-4.316340	1.104194	2.895779
C	-3.397374	2.246852	0.996364
C	-3.833935	2.268716	2.314569
H	2.281166	1.191519	-2.092855
H	3.251543	-0.239979	0.472402
H	1.508133	1.698302	2.119034
H	1.992812	3.114781	1.191329
H	3.175160	1.871675	1.592424
H	-0.315834	0.972338	0.456698
H	0.032674	1.018840	-1.272749
H	0.015585	2.506444	-0.340039
H	4.609167	1.800627	-0.128367
H	6.026624	4.218470	-2.041627
H	6.425939	2.967290	-0.861634
H	6.760162	2.723037	-2.577959
H	4.042178	3.822355	-3.658710
H	4.755485	2.317911	-4.193858
H	3.110158	2.333717	-3.567381
H	1.247140	-4.060874	0.416357
H	0.946978	-3.563083	-1.247182
H	-1.437422	-1.823615	-1.583181
H	-0.786705	-3.744854	2.234239
H	-4.742397	-2.039209	0.375068
H	-4.063965	-1.191176	-1.003736
H	-4.744152	-0.978298	2.625334
H	-3.095733	1.056192	-0.759354
H	-4.660414	1.113041	3.922421
H	-3.021010	3.150386	0.533113
H	-3.800365	3.188438	2.884628

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	1.438917
O1	C10	1.329803
O2	C10	1.209300
O3	C17	1.347085
O3	C18	1.354201
C4	C5	1.503939
C4	C6	1.519812
C4	C7	1.509570
C4	C8	1.510046
C5	H26	1.084526
C5	C6	1.510314
C5	C9	1.475659
C6	C10	1.476226
C6	H27	1.084920
C7	H30	1.089353
C7	H29	1.092191
C7	H28	1.091874
C8	H33	1.092180
C8	H32	1.088422
C8	H31	1.092231
C9	C11	1.337327
C9	H34	1.086397
C11	C13	1.498462
C11	C12	1.500063
C12	H35	1.093535
C12	H36	1.090090
C12	H37	1.093540
C13	H38	1.093380
C13	H40	1.088253
C13	H39	1.093400
C14	H42	1.090325
C14	H41	1.089037
C14	C15	1.487269
C15	C16	1.434110
C15	C17	1.353953
C16	H43	1.077914
C16	C18	1.353342
C17	H44	1.079431
C18	C19	1.485886
C19	H45	1.093053
C19	H46	1.090883
C19	C20	1.511273
C20	C21	1.391587
C20	C22	1.392415
C21	C23	1.388962
C21	H47	1.083860
C22	H48	1.084238
C22	C24	1.387821
C23	C25	1.388031
C23	H49	1.082801
C24	H50	1.082878
C24	C25	1.388787
C25	H51	1.082582

Solvation input


CPCM Dielectric	-0.02502472Eh
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	-1079.75414482	Eh
Nuclear Repulsion	2138.84865791	Eh
Electronic Energy	-3218.60280272	Eh
One Electron Energy	-5717.06917097	Eh
Two Electron Energy	2498.46636824	Eh
Potential Energy	-2154.61369131	Eh
Kinetic Energy	1074.85954649	Eh
Virial Ratio	2.00455371
Dispersion correction	-0.024739485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06321	-17.90910	0.15411
y	21.40342	-21.18034	0.22308
z	-5.91275	6.53734	0.62459
μ [Debye]			1.73071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75414482	Eh
Final Single Point Energy	-1079.7788843
CPCM Dielectric	-0.02502472	Eh
Nuclear Repulsion	2138.84865791	Eh
Dispersion correction	-0.024739485	Eh

Report data

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