Resmethrin_RR_CONF76_octanol

Title:	Resmethrin_RR_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409296
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_CONF76_octanol
O	1.743273	-2.103759	-0.107900
O	1.025943	-1.118009	-1.983817
O	-2.168034	-2.816857	1.602291
C	1.665996	1.380983	-0.132049
C	2.596899	1.307993	-1.309710
C	2.401661	0.086990	-0.441667
C	2.091655	2.105139	1.122415
C	0.181712	1.488448	-0.387568
C	3.915029	1.973610	-1.322415
C	1.655868	-1.079444	-0.952727
C	4.444506	2.678130	-2.328063
C	5.813415	3.277982	-2.206305
C	3.769798	2.932929	-3.641940
C	0.901244	-3.249339	-0.330457
C	-0.469221	-2.986504	0.184533
C	-1.549959	-2.297353	-0.458615
C	-0.912748	-3.275649	1.430690
C	-2.551429	-2.220543	0.448401
C	-3.878107	-1.550738	0.432783
C	-3.818642	-0.225058	1.155236
C	-3.493159	0.937443	0.461726
C	-4.029560	-0.150226	2.528958
C	-3.382493	2.151219	1.125705
C	-3.916026	1.062113	3.196387
C	-3.591643	2.216591	2.496804
H	2.089663	1.253158	-2.266953
H	3.199800	-0.154396	0.252435
H	1.918199	3.178900	1.022598
H	3.143720	1.960598	1.365346
H	1.508956	1.756408	1.977549
H	-0.385241	1.006172	0.411781
H	-0.128691	1.047744	-1.332842
H	-0.113205	2.539842	-0.407565
H	4.513836	1.858898	-0.423302
H	5.776268	4.366573	-2.303105
H	6.285439	3.042024	-1.252414
H	6.471446	2.921587	-3.003805
H	3.817062	3.993956	-3.897382
H	4.281289	2.400645	-4.448134
H	2.722882	2.638130	-3.663882
H	1.375292	-4.054857	0.228793
H	0.898440	-3.529184	-1.384450
H	-1.575185	-1.907863	-1.463418
H	-0.460226	-3.785961	2.267234
H	-4.634824	-2.196723	0.885125
H	-4.169765	-1.397787	-0.607120
H	-3.322639	0.893577	-0.607974
H	-4.287687	-1.045272	3.082999
H	-3.131893	3.046717	0.571076
H	-4.082448	1.104878	4.265309
H	-3.503986	3.161996	3.016721

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	1.439061
O1	C10	1.330637
O2	C10	1.208900
O3	C17	1.347472
O3	C18	1.354269
C4	C6	1.520357
C4	C5	1.502928
C4	C7	1.509724
C4	C8	1.509946
C5	C6	1.510783
C5	H26	1.084716
C5	C9	1.476711
C6	C10	1.475791
C6	H27	1.084929
C7	H29	1.089380
C7	H28	1.092251
C7	H30	1.091973
C8	H32	1.088170
C8	H33	1.092156
C8	H31	1.092238
C9	C11	1.337169
C9	H34	1.086339
C11	C13	1.498808
C11	C12	1.499520
C12	H35	1.093517
C12	H36	1.090133
C12	H37	1.093631
C13	H39	1.093114
C13	H38	1.092366
C13	H40	1.087852
C14	H42	1.090515
C14	H41	1.089193
C14	C15	1.487438
C15	C16	1.434072
C15	C17	1.353968
C16	H43	1.077946
C16	C18	1.353337
C17	H44	1.079352
C18	C19	1.486256
C19	H45	1.092946
C19	H46	1.090806
C19	C20	1.510927
C20	C22	1.391833
C20	C21	1.392230
C21	H47	1.084094
C21	C23	1.387936
C22	C24	1.388567
C22	H48	1.083835
C23	H49	1.082742
C23	C25	1.388499
C24	C25	1.388330
C24	H50	1.082645
C25	H51	1.082492

Solvation input


CPCM Dielectric	-0.02492042Eh
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	-1079.75379144	Eh
Nuclear Repulsion	2142.76071308	Eh
Electronic Energy	-3222.51450452	Eh
One Electron Energy	-5724.93848215	Eh
Two Electron Energy	2502.42397763	Eh
Potential Energy	-2154.61696684	Eh
Kinetic Energy	1074.86317540	Eh
Virial Ratio	2.00454999
Dispersion correction	-0.024801827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93931	-16.72837	0.21094
y	22.04907	-21.83259	0.21649
z	-7.04850	7.64992	0.60142
μ [Debye]			1.71089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75379144	Eh
Final Single Point Energy	-1079.77859327
CPCM Dielectric	-0.02492042	Eh
Nuclear Repulsion	2142.76071308	Eh
Dispersion correction	-0.024801827	Eh

Report data

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