Resmethrin_RR_CONF169_octanol

Title:	Resmethrin_RR_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405301
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_CONF169_octanol
O	1.489132	-1.682236	0.595455
O	1.532338	-1.350373	-1.614502
O	-2.676017	-2.365656	-0.679969
C	1.926935	1.630953	-0.705867
C	3.233184	1.060826	-1.171612
C	2.416648	0.310118	-0.135572
C	1.913505	2.797702	0.252409
C	0.771788	1.666360	-1.676787
C	4.536785	1.631557	-0.781453
C	1.775787	-0.969452	-0.493069
C	5.614360	1.781350	-1.559535
C	6.875318	2.379473	-1.010335
C	5.696755	1.385628	-3.002098
C	0.771577	-2.914544	0.418992
C	-0.684042	-2.665960	0.244734
C	-1.636045	-2.362443	1.270595
C	-1.379947	-2.648236	-0.916827
C	-2.829608	-2.193135	0.654785
C	-4.185232	-1.839967	1.157833
C	-4.369072	-0.353822	1.361879
C	-4.584111	0.160719	2.636140
C	-4.318227	0.528340	0.283720
C	-4.745202	1.526560	2.834072
C	-4.477692	1.892177	0.478587
C	-4.690636	2.397056	1.755932
H	3.189305	0.621627	-2.162329
H	2.772663	0.363933	0.887646
H	0.950663	2.858254	0.763515
H	2.059436	3.736245	-0.286774
H	2.684616	2.732802	1.018910
H	-0.181299	1.536884	-1.158839
H	0.837604	0.908275	-2.453714
H	0.743905	2.638373	-2.173500
H	4.621966	1.955598	0.251816
H	7.154275	3.282670	-1.560063
H	6.783499	2.643968	0.043319
H	7.715756	1.686989	-1.110671
H	6.002299	2.235773	-3.616287
H	6.458708	0.615930	-3.146348
H	4.764309	1.005076	-3.411760
H	0.960053	-3.474798	1.333722
H	1.183367	-3.485706	-0.413743
H	-1.449671	-2.286799	2.330957
H	-1.099414	-2.823546	-1.943689
H	-4.350835	-2.356619	2.104414
H	-4.939308	-2.218123	0.462598
H	-4.627143	-0.512600	3.484386
H	-4.154587	0.148466	-0.718219
H	-4.912506	1.908246	3.833415
H	-4.436999	2.564079	-0.369445
H	-4.814794	3.461689	1.907571

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	1.332335
O1	C14	1.436874
O2	C10	1.209124
O3	C18	1.354593
O3	C17	1.347498
C4	C7	1.509893
C4	C5	1.499416
C4	C6	1.519757
C4	C8	1.509405
C5	H26	1.084593
C5	C6	1.517785
C5	C9	1.475579
C6	C10	1.475061
C6	H27	1.084720
C7	H29	1.092189
C7	H30	1.089196
C7	H28	1.091769
C8	H32	1.087493
C8	H31	1.092433
C8	H33	1.091930
C9	C11	1.337542
C9	H34	1.086233
C11	C12	1.499796
C11	C13	1.498123
C12	H35	1.093518
C12	H37	1.093589
C12	H36	1.090218
C13	H40	1.087243
C13	H39	1.092619
C13	H38	1.092397
C14	C15	1.486939
C14	H41	1.089100
C14	H42	1.090525
C15	C17	1.354187
C15	C16	1.432070
C16	C18	1.353691
C16	H43	1.079271
C17	H44	1.078832
C18	C19	1.488456
C19	C20	1.511310
C19	H45	1.091040
C19	H46	1.093153
C20	C21	1.390948
C20	C22	1.393995
C21	C23	1.389478
C21	H47	1.083850
C22	C24	1.386886
C22	H48	1.083958
C23	C25	1.386768
C23	H49	1.082756
C24	C25	1.389913
C24	H50	1.082713
C25	H51	1.082522

Solvation input


CPCM Dielectric	-0.02470843Eh
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	-1079.75418020	Eh
Nuclear Repulsion	2084.97875266	Eh
Electronic Energy	-3164.73293287	Eh
One Electron Energy	-5609.34808689	Eh
Two Electron Energy	2444.61515402	Eh
Potential Energy	-2154.60968902	Eh
Kinetic Energy	1074.85550882	Eh
Virial Ratio	2.00455752
Dispersion correction	-0.022227759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.35563	-22.26021	0.09541
y	18.73412	-18.42447	0.30964
z	-4.98880	5.95530	0.96651
μ [Debye]			2.59103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7541802	Eh
Final Single Point Energy	-1079.77640796
CPCM Dielectric	-0.02470843	Eh
Nuclear Repulsion	2084.97875266	Eh
Dispersion correction	-0.022227759	Eh

Report data

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