Resmethrin_RR_CONF903_octanol

Title:	Resmethrin_RR_CONF903_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405129
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_CONF903_octanol
O	1.225661	-0.644672	0.149077
O	2.840028	0.068772	1.516925
O	-2.816127	-1.125920	-0.528979
C	4.626336	-0.304840	-1.037290
C	4.245592	1.141955	-0.950872
C	3.167435	0.083740	-0.859887
C	4.988614	-0.886883	-2.381683
C	5.412255	-0.910296	0.099354
C	4.260458	2.033539	-2.134251
C	2.435624	-0.145778	0.398085
C	5.116310	3.037397	-2.347204
C	5.024328	3.879971	-3.583113
C	6.223957	3.410051	-1.410934
C	0.384545	-0.972317	1.253322
C	-0.987018	-1.195569	0.724371
C	-2.038325	-1.904305	1.387753
C	-1.519935	-0.745969	-0.435080
C	-3.124332	-1.828209	0.582136
C	-4.524298	-2.305171	0.733415
C	-5.443117	-1.202235	1.203720
C	-5.977891	-0.284965	0.302562
C	-5.735556	-1.061088	2.557191
C	-6.786236	0.752413	0.746692
C	-6.547427	-0.027417	3.003754
C	-7.072381	0.885311	2.099071
H	4.498150	1.609884	-0.004007
H	2.561682	-0.039546	-1.751398
H	4.364366	-0.507446	-3.190820
H	4.885363	-1.974002	-2.369139
H	6.027145	-0.656672	-2.631098
H	5.243107	-0.413015	1.051782
H	6.479695	-0.837162	-0.120306
H	5.177240	-1.969633	0.224702
H	3.505892	1.841178	-2.892051
H	4.887861	4.935192	-3.330531
H	5.945566	3.820476	-4.169283
H	4.196999	3.580681	-4.227040
H	6.294046	2.762922	-0.538183
H	7.187361	3.370484	-1.926615
H	6.108695	4.438375	-1.058013
H	0.382866	-0.164566	1.990008
H	0.758875	-1.869710	1.753667
H	-1.986665	-2.404161	2.342671
H	-1.125364	-0.180124	-1.263961
H	-4.526986	-3.122327	1.456296
H	-4.882762	-2.719169	-0.212882
H	-5.765734	-0.382796	-0.755796
H	-5.326423	-1.768021	3.269980
H	-7.194724	1.458015	0.034155
H	-6.769978	0.064708	4.059406
H	-7.704444	1.693173	2.445203

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	1.332258
O1	C14	1.426248
O2	C10	1.208874
O3	C18	1.350102
O3	C17	1.353992
C4	C5	1.498549
C4	C6	1.520151
C4	C7	1.509110
C4	C8	1.508710
C5	C9	1.481732
C5	H26	1.085954
C5	C6	1.513446
C6	C10	1.473336
C6	H27	1.084863
C7	H29	1.092083
C7	H30	1.092589
C7	H28	1.090120
C8	H31	1.087667
C8	H32	1.092258
C8	H33	1.092309
C9	H34	1.086570
C9	C11	1.336249
C11	C12	1.498620
C11	C13	1.497449
C12	H36	1.093533
C12	H37	1.090270
C12	H35	1.093578
C13	H39	1.093453
C13	H38	1.088753
C13	H40	1.093293
C14	H41	1.093239
C14	C15	1.486881
C14	H42	1.093518
C15	C16	1.430954
C15	C17	1.352948
C16	H43	1.079071
C16	C18	1.354334
C17	H44	1.078383
C18	C19	1.486702
C19	C20	1.510590
C19	H46	1.093329
C19	H45	1.091012
C20	C22	1.391879
C20	C21	1.392643
C21	C23	1.388102
C21	H47	1.083837
C22	H48	1.084072
C22	C24	1.388175
C23	C25	1.388694
C23	H49	1.082795
C24	H50	1.082782
C24	C25	1.388200
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02555655Eh
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	-1079.75315958	Eh
Nuclear Repulsion	1988.29207075	Eh
Electronic Energy	-3068.04523033	Eh
One Electron Energy	-5415.47971475	Eh
Two Electron Energy	2347.43448442	Eh
Potential Energy	-2154.60374913	Eh
Kinetic Energy	1074.85058955	Eh
Virial Ratio	2.00456116
Dispersion correction	-0.021213760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.68215	-30.67376	0.00839
y	9.82824	-10.14375	-0.31552
z	-11.47739	10.84444	-0.63295
μ [Debye]			1.79777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75315958	Eh
Final Single Point Energy	-1079.77437334
CPCM Dielectric	-0.02555655	Eh
Nuclear Repulsion	1988.29207075	Eh
Dispersion correction	-0.021213760	Eh

Report data

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