Resmethrin_RR_CONF64_octanol

Title:	Resmethrin_RR_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416145
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_CONF64_octanol
O	2.105170	-2.019181	0.034522
O	1.479139	-1.761121	-2.093042
O	-1.890642	-1.779875	1.524991
C	3.959352	0.403404	-0.396638
C	2.679007	0.796367	0.253564
C	2.649963	0.001774	-1.053232
C	4.748007	1.445322	-1.154747
C	4.844531	-0.621517	0.270838
C	2.134504	2.171972	0.293722
C	2.037643	-1.337920	-1.105528
C	0.882400	2.435759	0.680451
C	0.355195	3.834174	0.753474
C	-0.070451	1.339040	1.073372
C	1.230936	-3.148433	0.208704
C	-0.156311	-2.676449	0.469594
C	-1.204657	-2.430992	-0.475498
C	-0.639448	-2.260101	1.664573
C	-2.231856	-1.887735	0.218205
C	-3.552541	-1.346418	-0.193754
C	-3.547838	0.164507	-0.208811
C	-2.966614	0.850044	-1.273007
C	-4.076208	0.893606	0.850864
C	-2.920960	2.236013	-1.281920
C	-4.032193	2.282690	0.845305
C	-3.455390	2.957353	-0.221033
H	2.418158	0.192377	1.118092
H	2.408732	0.574209	-1.942063
H	5.399427	0.970195	-1.890881
H	5.382248	2.017599	-0.474409
H	4.112698	2.151213	-1.689613
H	4.303189	-1.301438	0.924369
H	5.593738	-0.114223	0.882285
H	5.379043	-1.219137	-0.470529
H	2.786460	2.993183	0.011867
H	1.106779	4.574985	0.479932
H	-0.505214	3.962878	0.091146
H	0.001673	4.067664	1.761700
H	0.219344	0.875724	2.020522
H	-1.085512	1.715812	1.199654
H	-0.101734	0.542010	0.327131
H	1.634721	-3.675068	1.071749
H	1.280949	-3.819779	-0.648767
H	-1.190468	-2.632038	-1.534771
H	-0.219575	-2.249317	2.658933
H	-4.338161	-1.713130	0.471835
H	-3.775759	-1.730584	-1.190389
H	-2.544282	0.292822	-2.101690
H	-4.530595	0.373581	1.686150
H	-2.468051	2.754655	-2.117578
H	-4.450394	2.837238	1.675954
H	-3.422820	4.039415	-0.227644

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	1.438692
O1	C10	1.329808
O2	C10	1.210871
O3	C18	1.354899
O3	C17	1.347437
C4	C5	1.488780
C4	C7	1.510728
C4	C6	1.518855
C4	C8	1.509811
C5	C9	1.479995
C5	H26	1.086395
C5	C6	1.529685
C6	C10	1.473924
C6	H27	1.084387
C7	H29	1.092073
C7	H28	1.091782
C7	H30	1.089946
C8	H31	1.087404
C8	H32	1.092028
C8	H33	1.092006
C9	C11	1.336753
C9	H34	1.085761
C11	C12	1.496276
C11	C13	1.505026
C12	H37	1.093625
C12	H35	1.090186
C12	H36	1.093411
C13	H40	1.092296
C13	H39	1.090070
C13	H38	1.093497
C14	H41	1.088684
C14	H42	1.090167
C14	C15	1.488384
C15	C17	1.354526
C15	C16	1.432647
C16	C18	1.353325
C16	H43	1.078276
C17	H44	1.079426
C18	C19	1.485578
C19	C20	1.511007
C19	H46	1.091188
C19	H45	1.093017
C20	C21	1.392945
C20	C22	1.390565
C21	C23	1.386749
C21	H47	1.084240
C22	H48	1.083788
C22	C24	1.389792
C23	H49	1.082793
C23	C25	1.389758
C24	H50	1.082771
C24	C25	1.387425
C25	H51	1.082572

Solvation input


CPCM Dielectric	-0.02482681Eh
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	-1079.74849895	Eh
Nuclear Repulsion	2243.14105281	Eh
Electronic Energy	-3322.88955177	Eh
One Electron Energy	-5925.61667953	Eh
Two Electron Energy	2602.72712777	Eh
Potential Energy	-2154.61044909	Eh
Kinetic Energy	1074.86195014	Eh
Virial Ratio	2.00454621
Dispersion correction	-0.029447393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55061	-12.43654	0.11407
y	15.31097	-15.01765	0.29332
z	2.23020	-1.19868	1.03152
μ [Debye]			2.74124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74849895	Eh
Final Single Point Energy	-1079.77794635
CPCM Dielectric	-0.02482681	Eh
Nuclear Repulsion	2243.14105281	Eh
Dispersion correction	-0.029447393	Eh

Report data

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