Resmethrin_RR_CONF44_octanol

Title:	Resmethrin_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445339
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_CONF44_octanol
O	1.862173	-2.243651	0.347131
O	1.437751	-1.574657	-1.743912
O	-2.436930	-2.685511	-0.338246
C	1.325461	1.147214	-0.094254
C	2.455079	1.140304	-1.086838
C	2.300497	-0.021044	-0.141444
C	1.413080	2.039876	1.118554
C	-0.085575	0.988593	-0.606495
C	3.627668	2.034112	-0.949861
C	1.830770	-1.333190	-0.627550
C	3.974081	3.009235	-1.795859
C	5.198751	3.839618	-1.555862
C	3.201999	3.372464	-3.027165
C	1.108484	-3.451483	0.146968
C	-0.342349	-3.138629	0.229798
C	-1.035758	-2.621590	1.372064
C	-1.247357	-3.146466	-0.775602
C	-2.300739	-2.359269	0.968965
C	-3.457561	-1.708595	1.640669
C	-3.429902	-0.212550	1.426999
C	-2.833897	0.620739	2.369562
C	-3.941422	0.352054	0.261666
C	-2.751758	1.989999	2.155583
C	-3.860194	1.721076	0.044852
C	-3.264604	2.544732	0.991054
H	2.141951	0.931707	-2.105073
H	2.986737	-0.068136	0.698378
H	0.759541	1.672311	1.912740
H	1.090058	3.053448	0.869942
H	2.421841	2.105465	1.525374
H	-0.149103	0.400861	-1.520318
H	-0.508390	1.971467	-0.824291
H	-0.725066	0.515609	0.142765
H	4.256355	1.872018	-0.078610
H	5.739347	3.530140	-0.661154
H	5.887904	3.779051	-2.402717
H	4.941255	4.896596	-1.444341
H	2.911637	4.426307	-2.997529
H	3.816532	3.249488	-3.923302
H	2.294202	2.787349	-3.162434
H	1.425500	-4.108923	0.955401
H	1.367945	-3.930190	-0.798351
H	-0.633831	-2.453550	2.359533
H	-1.190090	-3.445166	-1.810832
H	-3.409927	-1.931975	2.707310
H	-4.394124	-2.130479	1.268485
H	-2.428219	0.195000	3.280229
H	-4.410030	-0.281104	-0.482956
H	-2.287446	2.623742	2.900779
H	-4.265008	2.145638	-0.865215
H	-3.202296	3.612299	0.822672

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	1.437696
O1	C10	1.334140
O2	C10	1.207905
O3	C17	1.348645
O3	C18	1.354172
C4	C5	1.503764
C4	C6	1.522415
C4	C7	1.508451
C4	C8	1.509495
C5	C9	1.480750
C5	H26	1.085525
C5	C6	1.505455
C6	C10	1.476032
C6	H27	1.085562
C7	H28	1.092222
C7	H30	1.089680
C7	H29	1.092465
C8	H32	1.091902
C8	H31	1.088364
C8	H33	1.092727
C9	C11	1.336630
C9	H34	1.086554
C11	C12	1.498983
C11	C13	1.498052
C12	H37	1.093592
C12	H35	1.090194
C12	H36	1.093510
C13	H39	1.093543
C13	H38	1.093514
C13	H40	1.088463
C14	H41	1.089170
C14	H42	1.090921
C14	C15	1.486491
C15	C17	1.352749
C15	C16	1.432800
C16	H43	1.079295
C16	C18	1.353321
C17	H44	1.078982
C18	C19	1.487548
C19	H46	1.092546
C19	H45	1.090821
C19	C20	1.511480
C20	C22	1.392276
C20	C21	1.392127
C21	H47	1.084040
C21	C23	1.388311
C22	C24	1.388462
C22	H48	1.083949
C23	H49	1.082836
C23	C25	1.388117
C24	H50	1.082751
C24	C25	1.388681
C25	H51	1.082559

Solvation input


CPCM Dielectric	-0.02551656Eh
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	-1079.75254032	Eh
Nuclear Repulsion	2193.42314743	Eh
Electronic Energy	-3273.17568775	Eh
One Electron Energy	-5826.39098598	Eh
Two Electron Energy	2553.21529823	Eh
Potential Energy	-2154.61083471	Eh
Kinetic Energy	1074.85829439	Eh
Virial Ratio	2.00455339
Dispersion correction	-0.027241413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.34421	-13.40084	-0.05663
y	23.51093	-23.06485	0.44608
z	-2.95735	4.06815	1.11080
μ [Debye]			3.04600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75254032	Eh
Final Single Point Energy	-1079.77978173
CPCM Dielectric	-0.02551656	Eh
Nuclear Repulsion	2193.42314743	Eh
Dispersion correction	-0.027241413	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License