Resmethrin_RS_CONF822_octanol

Title:	Resmethrin_RS_CONF822_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463420
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_CONF822_octanol
O	2.154164	1.454263	0.252297
O	2.138551	1.797813	-1.950727
O	-2.017852	2.495688	-0.690339
C	3.862496	-0.999682	-0.183129
C	2.475695	-1.496953	-0.442630
C	2.978527	-0.255238	-1.166877
C	4.239814	-0.429030	1.161706
C	4.995088	-1.766923	-0.825534
C	1.379176	-1.447027	0.559963
C	2.389058	1.088723	-1.001804
C	1.274640	-2.278448	1.599636
C	0.111843	-2.205958	2.541196
C	2.281477	-3.341202	1.915696
C	1.446917	2.686011	0.475555
C	-0.011743	2.505339	0.255036
C	-0.937524	1.842056	1.125095
C	-0.731193	2.872818	-0.830724
C	-2.138233	1.863434	0.501072
C	-3.468766	1.300784	0.844762
C	-3.814850	0.105265	-0.012186
C	-3.146531	-1.102420	0.175488
C	-4.781985	0.188390	-1.007367
C	-3.443133	-2.206034	-0.608865
C	-5.082335	-0.916295	-1.795823
C	-4.414270	-2.115749	-1.598963
H	2.422165	-2.356591	-1.107257
H	3.229220	-0.420206	-2.208480
H	4.705595	-1.212401	1.763409
H	4.972464	0.373548	1.055740
H	3.398872	-0.044904	1.731063
H	5.299892	-2.604422	-0.193784
H	4.714925	-2.172687	-1.798751
H	5.869262	-1.128754	-0.971462
H	0.582908	-0.726813	0.398770
H	0.450568	-2.089050	3.574079
H	-0.478694	-3.125799	2.512322
H	-0.551907	-1.372441	2.311568
H	3.099524	-3.387896	1.198612
H	1.805067	-4.325181	1.941392
H	2.713021	-3.186225	2.908049
H	1.852904	3.484176	-0.146546
H	1.654853	2.933711	1.515400
H	-0.727075	1.409621	2.091284
H	-0.473113	3.397763	-1.737385
H	-4.241736	2.067064	0.744645
H	-3.446354	1.012245	1.897235
H	-2.388401	-1.180692	0.946381
H	-5.309082	1.121826	-1.166493
H	-2.917342	-3.138457	-0.446430
H	-5.840005	-0.837357	-2.565236
H	-4.648671	-2.976857	-2.211583

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	1.437792
O1	C10	1.327239
O2	C10	1.210792
O3	C18	1.354141
O3	C17	1.348120
C4	C6	1.517682
C4	C7	1.508839
C4	C5	1.495940
C4	C8	1.511326
C5	C9	1.486620
C5	H26	1.087921
C5	C6	1.522902
C6	H27	1.083973
C6	C10	1.476805
C7	H30	1.085773
C7	H29	1.091850
C7	H28	1.092094
C8	H33	1.092124
C8	H32	1.091003
C8	H31	1.092437
C9	H34	1.085695
C9	C11	1.335331
C11	C13	1.497685
C11	C12	1.497961
C12	H36	1.093469
C12	H35	1.093275
C12	H37	1.089974
C13	H38	1.088848
C13	H40	1.093166
C13	H39	1.093545
C14	H42	1.088977
C14	H41	1.090368
C14	C15	1.486257
C15	C17	1.353338
C15	C16	1.433184
C16	C18	1.353353
C16	H43	1.079264
C17	H44	1.078984
C18	C19	1.484930
C19	C20	1.511092
C19	H46	1.091539
C19	H45	1.093019
C20	C22	1.390196
C20	C21	1.392973
C21	H47	1.084050
C21	C23	1.386054
C22	H48	1.083723
C22	C24	1.390037
C23	C25	1.389803
C23	H49	1.082707
C24	C25	1.386995
C24	H50	1.082724
C25	H51	1.082476

Solvation input


CPCM Dielectric	-0.02663859Eh
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	-1079.74719663	Eh
Nuclear Repulsion	2194.98661376	Eh
Electronic Energy	-3274.73381039	Eh
One Electron Energy	-5829.10035294	Eh
Two Electron Energy	2554.36654255	Eh
Potential Energy	-2154.61558762	Eh
Kinetic Energy	1074.86839099	Eh
Virial Ratio	2.00453898
Dispersion correction	-0.027069406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96838	-14.82858	0.13981
y	-18.98668	18.08986	-0.89682
z	11.68242	-10.08832	1.59409
μ [Debye]			4.66263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74719663	Eh
Final Single Point Energy	-1079.77426604
CPCM Dielectric	-0.02663859	Eh
Nuclear Repulsion	2194.98661376	Eh
Dispersion correction	-0.027069406	Eh

Report data

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