Resmethrin_RR_CONF608_octanol

Title:	Resmethrin_RR_CONF608_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405194
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_CONF608_octanol
O	1.470113	-1.952784	-0.887277
O	0.698357	0.020818	-1.600222
O	-1.763058	-1.619086	1.768616
C	3.093074	1.000616	0.236114
C	3.429047	1.182104	-1.214628
C	2.923951	-0.160870	-0.729812
C	4.202644	0.855079	1.248989
C	1.886312	1.722910	0.782547
C	4.817829	1.289008	-1.706557
C	1.588548	-0.643636	-1.127815
C	5.292989	2.204505	-2.557728
C	6.727279	2.174239	-2.994657
C	4.485528	3.314031	-3.159789
C	0.217844	-2.571839	-1.168739
C	-0.792916	-2.276112	-0.115398
C	-2.194503	-2.559444	-0.185074
C	-0.592111	-1.708812	1.095868
C	-2.731317	-2.139097	0.985269
C	-4.121786	-2.110677	1.505345
C	-4.652048	-0.702273	1.635206
C	-4.828643	-0.115813	2.883005
C	-4.956318	0.039162	0.495508
C	-5.309914	1.183435	2.993455
C	-5.437364	1.335251	0.602104
C	-5.616354	1.912284	1.853757
H	2.691633	1.756840	-1.764655
H	3.667614	-0.943647	-0.623732
H	4.583375	1.835450	1.543427
H	5.044240	0.271690	0.877480
H	3.834406	0.360087	2.149796
H	1.121399	1.911662	0.032197
H	2.191451	2.691073	1.185013
H	1.425809	1.161767	1.598864
H	5.510770	0.535402	-1.342858
H	6.804756	2.103590	-4.083202
H	7.245482	3.093908	-2.709581
H	7.273487	1.334186	-2.565200
H	3.491386	3.420404	-2.730808
H	4.999291	4.270193	-3.036626
H	4.367525	3.167111	-4.236869
H	0.433397	-3.640591	-1.208641
H	-0.151126	-2.280775	-2.155088
H	-2.728921	-3.010084	-1.007135
H	0.282869	-1.333388	1.603360
H	-4.172089	-2.615924	2.473661
H	-4.746384	-2.685380	0.819118
H	-4.592954	-0.679665	3.778091
H	-4.817488	-0.403234	-0.484686
H	-5.445154	1.625031	3.972786
H	-5.675230	1.896369	-0.292862
H	-5.993233	2.923588	1.938125

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	1.336321
O1	C14	1.425001
O2	C10	1.207107
O3	C18	1.349655
O3	C17	1.353424
C4	C7	1.509385
C4	C5	1.500156
C4	C6	1.520087
C4	C8	1.508831
C5	C9	1.477206
C5	C6	1.514512
C5	H26	1.084726
C6	H27	1.084909
C6	C10	1.474710
C7	H30	1.091819
C7	H29	1.089333
C7	H28	1.092143
C8	H31	1.088000
C8	H32	1.091984
C8	H33	1.092391
C9	H34	1.086447
C9	C11	1.337312
C11	C12	1.499670
C11	C13	1.498505
C12	H37	1.090168
C12	H36	1.093432
C12	H35	1.093583
C13	H39	1.092414
C13	H38	1.087961
C13	H40	1.093440
C14	H42	1.092585
C14	H41	1.091002
C14	C15	1.489502
C15	C16	1.431635
C15	C17	1.352523
C16	H43	1.079103
C16	C18	1.354461
C17	H44	1.078926
C18	C19	1.484820
C19	H46	1.091473
C19	H45	1.093362
C19	C20	1.510511
C20	C22	1.393276
C20	C21	1.390008
C21	C23	1.389916
C21	H47	1.083816
C22	H48	1.084328
C22	C24	1.386584
C23	C25	1.387097
C23	H49	1.082768
C24	C25	1.389834
C24	H50	1.082773
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02804642Eh
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	-1079.75425368	Eh
Nuclear Repulsion	2062.89493550	Eh
Electronic Energy	-3142.64918918	Eh
One Electron Energy	-5565.22801518	Eh
Two Electron Energy	2422.57882601	Eh
Potential Energy	-2154.60882356	Eh
Kinetic Energy	1074.85456988	Eh
Virial Ratio	2.00455846
Dispersion correction	-0.022342291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.82453	-24.28137	0.54316
y	15.76251	-16.31088	-0.54837
z	-5.78305	5.90248	0.11943
μ [Debye]			1.98520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75425368	Eh
Final Single Point Energy	-1079.77659597
CPCM Dielectric	-0.02804642	Eh
Nuclear Repulsion	2062.8949355	Eh
Dispersion correction	-0.022342291	Eh

Report data

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