Resmethrin_RS_CONF44_octanol

Title:	Resmethrin_RS_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463391
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_RS_CONF44_octanol
O	1.999754	2.114436	-0.969493
O	2.397279	1.284395	1.065449
O	-2.285517	2.712455	-0.561950
C	3.919235	-0.997386	-0.390575
C	2.489269	-1.435465	-0.486544
C	2.889825	-0.011919	-0.897020
C	4.587566	-0.833055	0.952593
C	4.861817	-1.520612	-1.449618
C	1.652104	-1.714339	0.695764
C	2.423827	1.162572	-0.137493
C	0.889160	-2.798915	0.880213
C	0.097592	-2.961593	2.143603
C	0.754235	-3.937711	-0.084881
C	1.324157	3.257219	-0.413463
C	-0.110408	2.940272	-0.182176
C	-0.697069	2.184917	0.886333
C	-1.130675	3.230293	-1.023708
C	-2.014197	2.069381	0.598845
C	-3.119067	1.308569	1.233439
C	-3.479045	0.079868	0.426764
C	-4.773117	-0.117536	-0.040918
C	-2.505965	-0.872967	0.129715
C	-5.092413	-1.243957	-0.790715
C	-2.820754	-1.996385	-0.619053
C	-4.117320	-2.185463	-1.083612
H	2.269428	-2.049560	-1.352792
H	2.897795	0.148860	-1.968797
H	5.346870	-0.049510	0.913949
H	3.907715	-0.595861	1.765544
H	5.094323	-1.764119	1.214959
H	5.713806	-0.850080	-1.580753
H	5.251787	-2.500796	-1.167273
H	4.370957	-1.626584	-2.418313
H	1.670251	-0.985927	1.497248
H	-0.972765	-3.032019	1.930160
H	0.247581	-2.132614	2.835511
H	0.367535	-3.885927	2.662263
H	1.270165	-4.824573	0.298167
H	1.157258	-3.730057	-1.075549
H	-0.294911	-4.222340	-0.204860
H	1.427643	4.037247	-1.166537
H	1.823524	3.597872	0.493861
H	-0.201137	1.769050	1.748320
H	-1.178094	3.780635	-1.951137
H	-4.001761	1.940032	1.362320
H	-2.792762	1.017254	2.234170
H	-5.539612	0.616700	0.178232
H	-1.488814	-0.732258	0.479528
H	-6.104841	-1.380466	-1.149649
H	-2.051246	-2.724355	-0.844927
H	-4.363096	-3.060731	-1.671467

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	1.333457
O1	C14	1.439289
O2	C10	1.209386
O3	C18	1.354475
O3	C17	1.347233
C4	C5	1.498641
C4	C8	1.511224
C4	C6	1.512388
C4	C7	1.509229
C5	H26	1.084356
C5	C9	1.475286
C5	C6	1.534737
C6	C10	1.474267
C6	H27	1.083799
C7	H29	1.085978
C7	H28	1.091778
C7	H30	1.092025
C8	H33	1.091120
C8	H32	1.092042
C8	H31	1.092106
C9	H34	1.083185
C9	C11	1.338809
C11	C13	1.498822
C11	C12	1.499733
C12	H37	1.093742
C12	H35	1.093701
C12	H36	1.090156
C13	H38	1.095187
C13	H39	1.089482
C13	H40	1.093671
C14	H41	1.089162
C14	H42	1.090252
C14	C15	1.487254
C15	C17	1.353969
C15	C16	1.434031
C16	C18	1.353079
C16	H43	1.077922
C17	H44	1.079467
C18	C19	1.484009
C19	H46	1.092155
C19	H45	1.092934
C19	C20	1.513280
C20	C21	1.390078
C20	C22	1.393922
C21	H47	1.083810
C21	C23	1.390313
C22	H48	1.084788
C22	C24	1.386295
C23	C25	1.386733
C23	H49	1.082811
C24	C25	1.390197
C24	H50	1.083098
C25	H51	1.082623

Solvation input


CPCM Dielectric	-0.02395014Eh
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	-1079.75010075	Eh
Nuclear Repulsion	2192.75395868	Eh
Electronic Energy	-3272.50405944	Eh
One Electron Energy	-5824.92272942	Eh
Two Electron Energy	2552.41866998	Eh
Potential Energy	-2154.59844883	Eh
Kinetic Energy	1074.84834807	Eh
Virial Ratio	2.00456041
Dispersion correction	-0.026058438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00238	-13.01314	-0.01076
y	-21.53588	21.07082	-0.46506
z	2.88005	-3.56010	-0.68005
μ [Debye]			2.09427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75010075	Eh
Final Single Point Energy	-1079.77615919
CPCM Dielectric	-0.02395014	Eh
Nuclear Repulsion	2192.75395868	Eh
Dispersion correction	-0.026058438	Eh

Report data

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