Resmethrin_RR_CONF1061_octanol

Title:	Resmethrin_RR_CONF1061_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405341
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_CONF1061_octanol
O	0.695688	-0.566576	-0.795398
O	1.784298	-0.034209	-2.669760
O	-2.752763	-2.819032	0.620014
C	3.479707	1.686357	-0.638892
C	4.235451	0.450200	-1.026144
C	2.813340	0.324067	-0.533705
C	3.812238	2.355425	0.672182
C	3.074802	2.660978	-1.715913
C	5.337300	-0.094854	-0.194955
C	1.745276	-0.094405	-1.462459
C	6.639859	0.019776	-0.468867
C	7.678993	-0.582008	0.427959
C	7.179117	0.742640	-1.664585
C	-0.432331	-1.025714	-1.557897
C	-1.450038	-1.493216	-0.585648
C	-2.230369	-0.692717	0.308162
C	-1.812605	-2.774150	-0.344329
C	-3.001250	-1.549326	1.019609
C	-3.991111	-1.355084	2.117633
C	-4.969990	-0.249818	1.814603
C	-5.969454	-0.443142	0.862328
C	-4.890157	0.977895	2.461759
C	-6.870708	0.567528	0.567409
C	-5.790834	1.994830	2.166314
C	-6.783422	1.792408	1.219188
H	4.347791	0.317586	-2.098394
H	2.687063	-0.040196	0.480528
H	4.039142	1.641987	1.463901
H	2.978981	2.973048	1.012906
H	4.681420	3.006988	0.557544
H	2.147640	3.175123	-1.453418
H	2.935389	2.194055	-2.688442
H	3.848950	3.422859	-1.829574
H	5.048280	-0.626669	0.707367
H	8.296862	-1.303006	-0.114334
H	8.361330	0.183180	0.807650
H	7.239805	-1.095121	1.283554
H	7.871911	1.529432	-1.354428
H	7.751674	0.065788	-2.304554
H	6.406908	1.206960	-2.275620
H	-0.131968	-1.836393	-2.225275
H	-0.819230	-0.208127	-2.170141
H	-2.214736	0.382450	0.400137
H	-1.504018	-3.715095	-0.773395
H	-3.466885	-1.136862	3.052063
H	-4.528161	-2.292571	2.279670
H	-6.043919	-1.395914	0.350249
H	-4.119440	1.142483	3.205814
H	-7.644903	0.399372	-0.170604
H	-5.716095	2.945153	2.679705
H	-7.488215	2.581539	0.990292

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	1.330245
O1	C14	1.436885
O2	C10	1.209430
O3	C18	1.354096
O3	C17	1.347542
C4	C5	1.499732
C4	C7	1.509021
C4	C8	1.507915
C4	C6	1.520179
C5	C9	1.483924
C5	H26	1.086244
C5	C6	1.510234
C6	C10	1.475962
C6	H27	1.085035
C7	H30	1.092316
C7	H28	1.089632
C7	H29	1.091727
C8	H33	1.092102
C8	H31	1.092190
C8	H32	1.087780
C9	C11	1.335974
C9	H34	1.086529
C11	C12	1.498746
C11	C13	1.497689
C12	H35	1.093472
C12	H37	1.090052
C12	H36	1.093280
C13	H38	1.093253
C13	H40	1.088698
C13	H39	1.093394
C14	C15	1.483089
C14	H41	1.092159
C14	H42	1.092237
C15	C17	1.352953
C15	C16	1.431297
C16	C18	1.354324
C16	H43	1.079207
C17	H44	1.079213
C18	C19	1.491044
C19	H45	1.093432
C19	H46	1.092502
C19	C20	1.507197
C20	C22	1.390131
C20	C21	1.393962
C21	C23	1.385890
C21	H47	1.084225
C22	H48	1.083841
C22	C24	1.390203
C23	C25	1.390239
C23	H49	1.082736
C24	C25	1.386814
C24	H50	1.082714
C25	H51	1.082522

Solvation input


CPCM Dielectric	-0.02551463Eh
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	-1079.75373144	Eh
Nuclear Repulsion	2001.15586426	Eh
Electronic Energy	-3080.90959570	Eh
One Electron Energy	-5441.18942268	Eh
Two Electron Energy	2360.27982698	Eh
Potential Energy	-2154.61003283	Eh
Kinetic Energy	1074.85630139	Eh
Virial Ratio	2.00455636
Dispersion correction	-0.021396057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.47473	-32.37157	0.10316
y	12.80791	-12.52322	0.28469
z	0.09638	0.92074	1.01712
μ [Debye]			2.69745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75373144	Eh
Final Single Point Energy	-1079.7751275
CPCM Dielectric	-0.02551463	Eh
Nuclear Repulsion	2001.15586426	Eh
Dispersion correction	-0.021396057	Eh

Report data

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