Resmethrin_RR_CONF572_octanol

Title:	Resmethrin_RR_CONF572_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416162
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_CONF572_octanol
O	1.263714	-0.341779	0.945766
O	2.126652	-1.674684	-0.628943
O	-2.175582	-2.759366	-0.430467
C	2.558051	1.064489	-2.124696
C	3.837971	0.616180	-1.508798
C	2.586596	0.674947	-0.653264
C	2.345223	2.535797	-2.387990
C	1.885758	0.176373	-3.142617
C	4.966198	1.545328	-1.240164
C	1.987505	-0.572974	-0.149126
C	5.793997	1.461087	-0.195550
C	6.922203	2.429238	-0.011214
C	5.671839	0.416740	0.870316
C	0.601279	-1.455796	1.564921
C	-0.675819	-1.787918	0.880654
C	-1.934903	-1.119442	1.034352
C	-0.890055	-2.770149	-0.024682
C	-2.809925	-1.752036	0.217799
C	-4.259088	-1.574077	-0.073165
C	-4.827101	-0.377405	0.639429
C	-4.607618	0.906556	0.145334
C	-5.562028	-0.527452	1.810718
C	-5.115883	2.015484	0.805696
C	-6.075391	0.580618	2.473175
C	-5.853049	1.855321	1.972462
H	4.130521	-0.397096	-1.775676
H	2.523042	1.510011	0.035325
H	2.798154	3.169468	-1.625071
H	1.278903	2.768738	-2.416805
H	2.769912	2.821447	-3.352796
H	2.213243	0.458978	-4.145393
H	0.799971	0.287989	-3.109572
H	2.119254	-0.877970	-3.012179
H	5.134345	2.332426	-1.970524
H	6.960361	3.173910	-0.806393
H	6.832000	2.958083	0.941520
H	7.885119	1.912210	0.013843
H	5.491406	0.878528	1.845164
H	4.872979	-0.299427	0.686615
H	6.604926	-0.144822	0.966660
H	0.412557	-1.126831	2.585981
H	1.265301	-2.319765	1.610754
H	-2.147657	-0.283198	1.682018
H	-0.250299	-3.525039	-0.455015
H	-4.805515	-2.475481	0.221319
H	-4.403213	-1.469308	-1.153334
H	-4.035249	1.038774	-0.765767
H	-5.739679	-1.520240	2.207650
H	-4.939463	3.006585	0.407060
H	-6.650880	0.446241	3.380422
H	-6.253710	2.720122	2.485944

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	1.436387
O1	C10	1.332709
O2	C10	1.209691
O3	C17	1.348094
O3	C18	1.355490
C4	C7	1.509757
C4	C6	1.522390
C4	C8	1.508937
C4	C5	1.489465
C5	C6	1.517014
C5	H26	1.087905
C5	C9	1.486061
C6	C10	1.473218
C6	H27	1.084217
C7	H28	1.090289
C7	H29	1.091847
C7	H30	1.092157
C8	H31	1.092095
C8	H33	1.087738
C8	H32	1.092009
C9	H34	1.086841
C9	C11	1.335502
C11	C12	1.498047
C11	C13	1.497215
C12	H35	1.090093
C12	H36	1.093396
C12	H37	1.093231
C13	H38	1.093679
C13	H40	1.093291
C13	H39	1.088494
C14	H42	1.090627
C14	C15	1.486441
C14	H41	1.089219
C15	C16	1.433798
C15	C17	1.352889
C16	C18	1.353735
C16	H43	1.078907
C17	H44	1.079043
C18	C19	1.488759
C19	H45	1.094455
C19	H46	1.094766
C19	C20	1.504145
C20	C22	1.390881
C20	C21	1.393147
C21	H47	1.084063
C21	C23	1.387131
C22	C24	1.389320
C22	H48	1.083856
C23	H49	1.082735
C23	C25	1.389392
C24	C25	1.387450
C24	H50	1.082747
C25	H51	1.082624

Solvation input


CPCM Dielectric	-0.02309225Eh
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	-1079.75345285	Eh
Nuclear Repulsion	2069.12587313	Eh
Electronic Energy	-3148.87932597	Eh
One Electron Energy	-5577.45234578	Eh
Two Electron Energy	2428.57301981	Eh
Potential Energy	-2154.61049321	Eh
Kinetic Energy	1074.85704037	Eh
Virial Ratio	2.00455541
Dispersion correction	-0.022780831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12951	-23.29278	-0.16327
y	14.70103	-13.74908	0.95194
z	-5.42949	6.03014	0.60065
μ [Debye]			2.89099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75345285	Eh
Final Single Point Energy	-1079.77623368
CPCM Dielectric	-0.02309225	Eh
Nuclear Repulsion	2069.12587313	Eh
Dispersion correction	-0.022780831	Eh

Report data

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