Resmethrin_RS_CONF45_octanol

Title:	Resmethrin_RS_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463392
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_CONF45_octanol
O	1.719037	0.977368	-1.553363
O	2.755195	1.611232	0.320299
O	-1.402881	0.926240	1.495590
C	4.878364	-0.547755	-0.288882
C	3.739875	-1.319063	0.282223
C	3.498011	-0.331869	-0.872180
C	5.576792	0.518094	0.520026
C	5.827960	-1.300506	-1.192819
C	3.195941	-1.078553	1.639687
C	2.661111	0.850903	-0.613917
C	1.952242	-1.405948	2.000231
C	1.452581	-1.187247	3.393438
C	0.974000	-1.998887	1.024204
C	0.690090	1.954790	-1.328955
C	-0.330696	1.437155	-0.376528
C	-1.462645	0.618022	-0.692027
C	-0.349685	1.583361	0.970300
C	-2.079961	0.338659	0.480877
C	-3.283682	-0.465028	0.836890
C	-4.388258	-0.315780	-0.176845
C	-4.763405	-1.375316	-0.994135
C	-5.054341	0.901932	-0.308957
C	-5.786404	-1.226021	-1.924229
C	-6.075375	1.053814	-1.233443
C	-6.445424	-0.012323	-2.045709
H	3.659903	-2.350359	-0.054564
H	3.318417	-0.795312	-1.835533
H	4.937751	1.025258	1.236305
H	6.401380	0.067038	1.076260
H	6.005434	1.277416	-0.136990
H	6.317838	-0.625597	-1.897741
H	6.607903	-1.789745	-0.605350
H	5.318592	-2.072215	-1.771868
H	3.859369	-0.640218	2.378974
H	1.123602	-2.126520	3.846523
H	0.582377	-0.524481	3.392999
H	2.211366	-0.748467	4.041489
H	1.309669	-2.972067	0.656133
H	0.837454	-1.365206	0.145462
H	-0.006271	-2.147647	1.477207
H	0.248914	2.122921	-2.310234
H	1.119675	2.897473	-0.989169
H	-1.773509	0.292832	-1.673098
H	0.283683	2.114457	1.663008
H	-3.640963	-0.149976	1.820868
H	-3.013138	-1.520510	0.935349
H	-4.255171	-2.328232	-0.903320
H	-4.771728	1.737845	0.320986
H	-6.067491	-2.061700	-2.552629
H	-6.585535	2.004871	-1.320051
H	-7.243372	0.105309	-2.767773

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	1.336434
O1	C14	1.436818
O2	C10	1.208185
O3	C17	1.347946
O3	C18	1.354006
C4	C6	1.514007
C4	C7	1.509360
C4	C5	1.489038
C4	C8	1.511777
C5	H26	1.087838
C5	C9	1.482032
C5	C6	1.538082
C6	C10	1.471751
C6	H27	1.084012
C7	H30	1.091776
C7	H28	1.085654
C7	H29	1.092151
C8	H33	1.091003
C8	H32	1.092147
C8	H31	1.091970
C9	C11	1.335652
C9	H34	1.085735
C11	C12	1.496167
C11	C13	1.503716
C12	H37	1.090070
C12	H35	1.093502
C12	H36	1.093853
C13	H39	1.091963
C13	H38	1.093265
C13	H40	1.090079
C14	C15	1.488982
C14	H41	1.088950
C14	H42	1.090252
C15	C16	1.432420
C15	C17	1.354874
C16	H43	1.079299
C16	C18	1.354558
C17	H44	1.078454
C18	C19	1.490504
C19	C20	1.506659
C19	H46	1.094043
C19	H45	1.093216
C20	C21	1.389718
C20	C22	1.394253
C21	C23	1.390644
C21	H47	1.083789
C22	H48	1.084181
C22	C24	1.385732
C23	C25	1.386408
C23	H49	1.082708
C24	H50	1.082716
C24	C25	1.390453
C25	H51	1.082559

Solvation input


CPCM Dielectric	-0.02392239Eh
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	-1079.74843769	Eh
Nuclear Repulsion	2160.10711276	Eh
Electronic Energy	-3239.85555045	Eh
One Electron Energy	-5759.64977039	Eh
Two Electron Energy	2519.79421994	Eh
Potential Energy	-2154.60189283	Eh
Kinetic Energy	1074.85345514	Eh
Virial Ratio	2.00455409
Dispersion correction	-0.026711380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.85713	-16.32411	-0.46698
y	-10.28954	9.40715	-0.88238
z	4.09328	-4.77124	-0.67796
μ [Debye]			3.06736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74843769	Eh
Final Single Point Energy	-1079.77514907
CPCM Dielectric	-0.02392239	Eh
Nuclear Repulsion	2160.10711276	Eh
Dispersion correction	-0.026711380	Eh

Report data

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