Resmethrin_RR_CONF10_octanol

Title:	Resmethrin_RR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462869
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF10_octanol
O	1.792359	-2.128146	-0.962697
O	2.404173	-1.833067	1.167115
O	-1.966129	-2.091828	1.260913
C	4.139555	0.542366	0.071941
C	2.791815	1.052386	0.439234
C	2.910118	-0.163745	-0.472686
C	4.941291	1.289508	-0.967390
C	4.997327	-0.093171	1.137768
C	2.201324	2.307043	-0.086559
C	2.378264	-1.443164	0.022557
C	0.904559	2.425764	-0.383637
C	0.321612	3.708107	-0.888507
C	-0.047444	1.269570	-0.250951
C	0.968638	-3.247763	-0.596451
C	-0.348445	-2.772021	-0.094635
C	-1.448662	-2.294296	-0.879023
C	-0.726662	-2.617572	1.196304
C	-2.403448	-1.895862	-0.006005
C	-3.746295	-1.281114	-0.184633
C	-3.722689	0.220785	-0.015696
C	-3.613065	0.796282	1.248666
C	-3.783954	1.056281	-1.127146
C	-3.560602	2.175004	1.396269
C	-3.736876	2.436773	-0.982179
C	-3.621956	3.000771	0.280814
H	2.478957	0.791545	1.448816
H	2.710534	0.022076	-1.521821
H	4.315497	1.716205	-1.751973
H	5.661839	0.623993	-1.446849
H	5.503027	2.106300	-0.509218
H	5.643717	-0.866308	0.718022
H	4.418074	-0.539368	1.942878
H	5.643935	0.665760	1.583358
H	2.857824	3.164842	-0.203826
H	-0.171371	3.560993	-1.853269
H	-0.447359	4.082522	-0.207066
H	1.074989	4.487036	-1.007891
H	-1.083763	1.602308	-0.294746
H	0.088730	0.550362	-1.062672
H	0.083555	0.721078	0.683374
H	1.473074	-3.884336	0.131116
H	0.852710	-3.818561	-1.516620
H	-1.512813	-2.258054	-1.955724
H	-0.241277	-2.838108	2.134188
H	-4.452573	-1.726744	0.521421
H	-4.101948	-1.532257	-1.184637
H	-3.573376	0.164148	2.128046
H	-3.870693	0.623743	-2.117247
H	-3.474178	2.606175	2.385705
H	-3.788587	3.071398	-1.857975
H	-3.583803	4.076556	0.396460

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	1.335369
O1	C14	1.437426
O2	C10	1.209425
O3	C18	1.354523
O3	C17	1.347909
C4	C8	1.508531
C4	C6	1.518791
C4	C5	1.487087
C4	C7	1.510368
C5	C9	1.483004
C5	H26	1.088657
C5	C6	1.524654
C6	C10	1.471410
C6	H27	1.083996
C7	H30	1.092071
C7	H29	1.091779
C7	H28	1.090531
C8	H32	1.087579
C8	H31	1.091672
C8	H33	1.092075
C9	C11	1.335646
C9	H34	1.086537
C11	C12	1.496370
C11	C13	1.503562
C12	H37	1.090211
C12	H36	1.093556
C12	H35	1.093362
C13	H40	1.091315
C13	H38	1.089307
C13	H39	1.093021
C14	H42	1.089018
C14	H41	1.090429
C14	C15	1.487568
C15	C16	1.433165
C15	C17	1.354041
C16	C18	1.353708
C16	H43	1.079219
C17	H44	1.078824
C18	C19	1.487636
C19	C20	1.511555
C19	H46	1.090674
C19	H45	1.093584
C20	C21	1.393494
C20	C22	1.391807
C21	C23	1.387593
C21	H47	1.083733
C22	H48	1.083934
C22	C24	1.388881
C23	H49	1.082756
C23	C25	1.389207
C24	H50	1.082793
C24	C25	1.387967
C25	H51	1.082656

Solvation input


CPCM Dielectric	-0.02294704Eh
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	-1079.75094844	Eh
Nuclear Repulsion	2218.05139033	Eh
Electronic Energy	-3297.80233877	Eh
One Electron Energy	-5875.56966072	Eh
Two Electron Energy	2577.76732195	Eh
Potential Energy	-2154.61337437	Eh
Kinetic Energy	1074.86242592	Eh
Virial Ratio	2.00454804
Dispersion correction	-0.028660391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.92523	-12.46554	-0.54031
y	16.15186	-15.78405	0.36781
z	-4.50416	3.36362	-1.14054
μ [Debye]			3.34132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75094844	Eh
Final Single Point Energy	-1079.77960883
CPCM Dielectric	-0.02294704	Eh
Nuclear Repulsion	2218.05139033	Eh
Dispersion correction	-0.028660391	Eh

Report data

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