Resmethrin_RR_CONF43_octanol

Title:	Resmethrin_RR_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409376
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_CONF43_octanol
O	1.873571	-2.278976	0.356257
O	1.449562	-1.620327	-1.737830
O	-2.437404	-2.720368	-0.320899
C	1.376225	1.116814	-0.121025
C	2.509118	1.081606	-1.107225
C	2.337361	-0.065310	-0.150702
C	1.480520	2.024838	1.078572
C	-0.036238	0.973282	-0.632793
C	3.688590	1.972419	-0.980552
C	1.851742	-1.375865	-0.625359
C	3.902682	3.070281	-1.711439
C	5.136092	3.900714	-1.524902
C	2.952583	3.570683	-2.755796
C	1.109368	-3.481368	0.165516
C	-0.339170	-3.157488	0.245918
C	-1.025492	-2.610258	1.378206
C	-1.249850	-3.191378	-0.753594
C	-2.292781	-2.358102	0.975895
C	-3.445245	-1.689103	1.637184
C	-3.411461	-0.197856	1.393134
C	-2.833014	0.654817	2.329153
C	-3.899604	0.342172	0.206104
C	-2.744522	2.019177	2.087411
C	-3.811695	1.705897	-0.038537
C	-3.233041	2.549093	0.901189
H	2.198720	0.864316	-2.125170
H	3.018308	-0.112285	0.693491
H	1.174915	3.040242	0.815888
H	2.492093	2.079499	1.480136
H	0.823453	1.680256	1.879879
H	-0.683029	0.513079	0.118022
H	-0.106663	0.381652	-1.543429
H	-0.445489	1.960596	-0.856595
H	4.428371	1.701823	-0.232165
H	5.711339	3.965823	-2.452579
H	4.881285	4.927615	-1.249019
H	5.791503	3.498432	-0.752146
H	3.438505	3.624763	-3.733751
H	2.059846	2.956321	-2.859436
H	2.626161	4.587249	-2.520075
H	1.421276	-4.135389	0.978718
H	1.364503	-3.969661	-0.776114
H	-0.617915	-2.416504	2.358581
H	-1.199293	-3.518019	-1.780693
H	-3.396394	-1.890658	2.708049
H	-4.384288	-2.114632	1.275608
H	-2.446393	0.248263	3.256670
H	-4.354893	-0.306138	-0.533720
H	-2.294024	2.668287	2.827828
H	-4.198247	2.111259	-0.965123
H	-3.165521	3.612666	0.711065

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	1.437406
O1	C10	1.334037
O2	C10	1.207933
O3	C17	1.348836
O3	C18	1.354189
C4	C6	1.523837
C4	C5	1.502424
C4	C7	1.508117
C4	C8	1.509159
C5	C9	1.483492
C5	C6	1.503281
C5	H26	1.086174
C6	H27	1.085614
C6	C10	1.476035
C7	H30	1.092047
C7	H29	1.089735
C7	H28	1.092448
C8	H33	1.091954
C8	H32	1.088230
C8	H31	1.092634
C9	C11	1.336163
C9	H34	1.086546
C11	C12	1.498571
C11	C13	1.497922
C12	H36	1.093418
C12	H37	1.090205
C12	H35	1.093496
C13	H38	1.093362
C13	H40	1.093399
C13	H39	1.088651
C14	H41	1.089187
C14	H42	1.090959
C14	C15	1.486481
C15	C17	1.352594
C15	C16	1.432681
C16	H43	1.079257
C16	C18	1.353314
C17	H44	1.078973
C18	C19	1.487628
C19	H46	1.092526
C19	H45	1.090762
C19	C20	1.511463
C20	C22	1.392463
C20	C21	1.392043
C21	H47	1.083997
C21	C23	1.388434
C22	C24	1.388281
C22	H48	1.083943
C23	H49	1.082825
C23	C25	1.388015
C24	H50	1.082729
C24	C25	1.388850
C25	H51	1.082540

Solvation input


CPCM Dielectric	-0.02531957Eh
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	-1079.75219418	Eh
Nuclear Repulsion	2195.79859864	Eh
Electronic Energy	-3275.55079282	Eh
One Electron Energy	-5831.15168933	Eh
Two Electron Energy	2555.60089651	Eh
Potential Energy	-2154.61460493	Eh
Kinetic Energy	1074.86241075	Eh
Virial Ratio	2.00454922
Dispersion correction	-0.027447541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.94024	-13.00387	-0.06363
y	24.06875	-23.56807	0.50068
z	-2.62493	3.74219	1.11726
μ [Debye]			3.11616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75219418	Eh
Final Single Point Energy	-1079.77964172
CPCM Dielectric	-0.02531957	Eh
Nuclear Repulsion	2195.79859864	Eh
Dispersion correction	-0.027447541	Eh

Report data

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