Resmethrin_RR_CONF80_octanol

Title:	Resmethrin_RR_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445254
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_CONF80_octanol
O	1.744352	-2.329337	-0.845210
O	2.099967	-1.553636	1.221622
O	-2.552104	-2.526461	-0.559697
C	3.972034	0.497151	-0.262986
C	2.637269	1.118527	0.009840
C	2.711607	-0.236102	-0.681273
C	4.823905	1.023414	-1.393514
C	4.789706	0.015827	0.910549
C	2.101300	2.273716	-0.734786
C	2.176098	-1.416195	0.022476
C	1.447239	3.318352	-0.214601
C	0.919118	4.409259	-1.097927
C	1.161550	3.510184	1.244559
C	0.976974	-3.441035	-0.348026
C	-0.433905	-3.026277	-0.126900
C	-1.000192	-2.360802	1.009053
C	-1.430970	-3.096905	-1.040429
C	-2.282812	-2.073717	0.688561
C	-3.341482	-1.297099	1.379200
C	-3.533917	0.069623	0.758046
C	-2.451149	0.934425	0.605574
C	-4.788681	0.488049	0.330514
C	-2.620944	2.185853	0.033705
C	-4.962470	1.743627	-0.240361
C	-3.878627	2.595217	-0.392604
H	2.333577	1.052276	1.048798
H	2.520894	-0.231673	-1.748763
H	5.378185	1.908810	-1.075508
H	4.243885	1.294762	-2.274735
H	5.552398	0.271247	-1.702646
H	5.467281	0.809371	1.231827
H	5.402336	-0.845441	0.635878
H	4.185152	-0.262629	1.770342
H	2.236643	2.252452	-1.812383
H	1.377099	5.371309	-0.852339
H	1.099336	4.211118	-2.154464
H	-0.158166	4.538557	-0.959397
H	1.687965	2.812927	1.894579
H	1.435948	4.520982	1.557970
H	0.090586	3.406996	1.446220
H	1.431056	-3.855521	0.551911
H	1.039363	-4.192724	-1.132979
H	-0.511881	-2.116799	1.938584
H	-1.481298	-3.512312	-2.035466
H	-3.049665	-1.192597	2.426617
H	-4.288543	-1.842351	1.371603
H	-1.463141	0.625783	0.928940
H	-5.639910	-0.173776	0.441019
H	-1.768002	2.843491	-0.082762
H	-5.946782	2.052261	-0.569282
H	-4.010370	3.571673	-0.841077

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	1.331582
O1	C14	1.439421
O2	C10	1.209395
O3	C18	1.354859
O3	C17	1.346644
C4	C7	1.510209
C4	C6	1.517004
C4	C8	1.509121
C4	C5	1.497378
C5	H26	1.084459
C5	C9	1.475192
C5	C6	1.522558
C6	C10	1.474670
C6	H27	1.084401
C7	H28	1.091916
C7	H29	1.089313
C7	H30	1.091797
C8	H31	1.091806
C8	H32	1.092036
C8	H33	1.087321
C9	C11	1.337779
C9	H34	1.086271
C11	C13	1.499188
C11	C12	1.499752
C12	H37	1.093823
C12	H36	1.089958
C12	H35	1.093435
C13	H38	1.088947
C13	H39	1.093267
C13	H40	1.094659
C14	H42	1.088614
C14	C15	1.487111
C14	H41	1.089897
C15	C17	1.354128
C15	C16	1.433153
C16	C18	1.352866
C16	H43	1.077967
C17	H44	1.079442
C18	C19	1.483543
C19	C20	1.513536
C19	H45	1.092319
C19	H46	1.092832
C20	C21	1.394101
C20	C22	1.390071
C21	H47	1.084429
C21	C23	1.386339
C22	C24	1.390172
C22	H48	1.083889
C23	H49	1.083311
C23	C25	1.389635
C24	C25	1.386758
C24	H50	1.082735
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02493782Eh
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	-1079.75290382	Eh
Nuclear Repulsion	2162.77659154	Eh
Electronic Energy	-3242.52949536	Eh
One Electron Energy	-5764.79176551	Eh
Two Electron Energy	2522.26227015	Eh
Potential Energy	-2154.61377003	Eh
Kinetic Energy	1074.86086621	Eh
Virial Ratio	2.00455132
Dispersion correction	-0.024586751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98891	-15.98192	0.00699
y	21.21420	-20.88068	0.33352
z	-0.18660	-0.38050	-0.56711
μ [Debye]			1.67237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75290382	Eh
Final Single Point Energy	-1079.77749058
CPCM Dielectric	-0.02493782	Eh
Nuclear Repulsion	2162.77659154	Eh
Dispersion correction	-0.024586751	Eh

Report data

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