Resmethrin_RR_CONF3_octanol

Title:	Resmethrin_RR_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405267
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_CONF3_octanol
O	1.912410	-2.243785	-0.792360
O	1.910290	-1.690070	1.373902
O	-2.299579	-2.025339	-1.049244
C	3.548731	0.826734	0.511000
C	2.101133	1.146041	0.357413
C	2.664438	-0.122314	-0.273091
C	4.548214	1.587154	-0.328601
C	4.083687	0.459723	1.873515
C	1.606360	2.250770	-0.503608
C	2.148518	-1.409542	0.222156
C	0.574660	2.167104	-1.348265
C	0.149268	3.340029	-2.177046
C	-0.226894	0.916972	-1.552985
C	1.054800	-3.375489	-0.550855
C	-0.354068	-2.906377	-0.446021
C	-1.066028	-2.494659	0.727020
C	-1.162014	-2.597939	-1.488805
C	-2.234901	-1.960370	0.302420
C	-3.319804	-1.229178	1.006875
C	-3.104747	0.265055	0.907781
C	-2.079421	0.869451	1.633170
C	-3.879188	1.050927	0.062562
C	-1.835901	2.229208	1.519129
C	-3.638026	2.415506	-0.054126
C	-2.615717	3.008394	0.672103
H	1.507475	0.954622	1.249714
H	2.793407	-0.082599	-1.348653
H	5.466245	1.008434	-0.448825
H	4.815525	2.532255	0.148879
H	4.170693	1.814678	-1.325919
H	3.333682	0.018184	2.524945
H	4.458914	1.357642	2.369267
H	4.917212	-0.241358	1.794805
H	2.124997	3.201900	-0.412097
H	0.176587	3.095980	-3.242691
H	-0.882983	3.622879	-1.953285
H	0.781577	4.213202	-2.016007
H	-1.292207	1.149783	-1.613989
H	0.037653	0.435647	-2.499361
H	-0.090993	0.186942	-0.758392
H	1.372526	-3.929635	0.332682
H	1.195530	-4.016420	-1.419441
H	-0.739874	-2.574859	1.751631
H	-1.057393	-2.721393	-2.556112
H	-3.316756	-1.539210	2.053297
H	-4.295838	-1.498610	0.596766
H	-1.461537	0.268805	2.291536
H	-4.678731	0.596482	-0.510812
H	-1.036420	2.682519	2.091721
H	-4.250478	3.014661	-0.716186
H	-2.426563	4.070525	0.582062

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	1.334523
O1	C14	1.440338
O2	C10	1.209118
O3	C18	1.354769
O3	C17	1.347271
C4	C8	1.509080
C4	C6	1.515739
C4	C5	1.490331
C4	C7	1.510674
C5	H26	1.088702
C5	C9	1.485457
C5	C6	1.524327
C6	C10	1.472548
C6	H27	1.083994
C7	H28	1.091857
C7	H29	1.092089
C7	H30	1.090382
C8	H33	1.092004
C8	H31	1.087118
C8	H32	1.092165
C9	C11	1.335983
C9	H34	1.087201
C11	C12	1.497862
C11	C13	1.499076
C12	H37	1.090036
C12	H35	1.093575
C12	H36	1.093442
C13	H39	1.094206
C13	H38	1.092160
C13	H40	1.087562
C14	H41	1.090259
C14	H42	1.088595
C14	C15	1.488612
C15	C17	1.354736
C15	C16	1.432628
C16	H43	1.078256
C16	C18	1.353519
C17	H44	1.079505
C18	C19	1.485905
C19	H46	1.092440
C19	C20	1.512879
C19	H45	1.091388
C20	C22	1.389874
C20	C21	1.393835
C21	H47	1.084436
C21	C23	1.386090
C22	C24	1.390630
C22	H48	1.083765
C23	H49	1.082831
C23	C25	1.390215
C24	H50	1.082778
C24	C25	1.387098
C25	H51	1.082594

Solvation input


CPCM Dielectric	-0.02321489Eh
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	-1079.74970462	Eh
Nuclear Repulsion	2281.21782930	Eh
Electronic Energy	-3360.96753391	Eh
One Electron Energy	-6002.03717920	Eh
Two Electron Energy	2641.06964529	Eh
Potential Energy	-2154.61439941	Eh
Kinetic Energy	1074.86469479	Eh
Virial Ratio	2.00454477
Dispersion correction	-0.031221435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95459	-11.13358	-0.17900
y	16.46244	-16.15523	0.30721
z	-3.02210	2.19295	-0.82915
μ [Debye]			2.29314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74970462	Eh
Final Single Point Energy	-1079.78092605
CPCM Dielectric	-0.02321489	Eh
Nuclear Repulsion	2281.2178293	Eh
Dispersion correction	-0.031221435	Eh

Report data

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