Resmethrin_RR_CONF678_octanol

Title:	Resmethrin_RR_CONF678_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405176
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_CONF678_octanol
O	1.927012	-2.153917	-0.235931
O	1.814853	-0.555273	1.323995
O	-2.079601	-1.085646	-0.868953
C	4.473536	0.456923	-0.016075
C	3.317696	1.221942	-0.560597
C	3.274270	-0.303159	-0.558586
C	5.732422	0.322429	-0.839198
C	4.746412	0.510234	1.467271
C	3.351448	1.958650	-1.845680
C	2.284246	-0.978815	0.294651
C	2.277992	2.463654	-2.460884
C	2.404714	3.228683	-3.742502
C	0.879604	2.319738	-1.942453
C	0.868434	-2.871608	0.391807
C	-0.460636	-2.280268	0.067069
C	-1.704976	-2.598972	0.698521
C	-0.753415	-1.358242	-0.878828
C	-2.650886	-1.843495	0.090811
C	-4.105960	-1.663292	0.331887
C	-4.397226	-0.349386	1.018643
C	-4.804348	0.764899	0.292381
C	-4.222792	-0.226849	2.395051
C	-5.037468	1.977531	0.929370
C	-4.456680	0.981544	3.034152
C	-4.864654	2.089423	2.301521
H	2.682048	1.660774	0.203382
H	3.437766	-0.781198	-1.517673
H	5.533469	0.212937	-1.905207
H	6.299603	-0.555299	-0.523249
H	6.376166	1.194561	-0.706729
H	5.464490	1.305973	1.676154
H	5.183965	-0.425647	1.820966
H	3.857665	0.712099	2.060789
H	4.323457	2.107061	-2.306808
H	2.005566	4.241290	-3.637542
H	3.440051	3.309508	-4.074075
H	1.830269	2.753478	-4.542232
H	0.802774	1.679289	-1.064746
H	0.460633	3.295379	-1.680102
H	0.225579	1.906230	-2.714715
H	1.015039	-2.928619	1.472850
H	0.945711	-3.887884	0.002625
H	-1.866512	-3.293860	1.508087
H	-0.160221	-0.829921	-1.609132
H	-4.450117	-2.493602	0.950415
H	-4.654196	-1.721835	-0.611975
H	-4.946086	0.685165	-0.779149
H	-3.901312	-1.086496	2.972284
H	-5.356159	2.835849	0.351354
H	-4.321505	1.059041	4.105626
H	-5.048780	3.033185	2.798937

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	1.337908
O1	C14	1.424683
O2	C10	1.208001
O3	C17	1.353948
O3	C18	1.349759
C4	C8	1.509178
C4	C6	1.519961
C4	C7	1.510104
C4	C5	1.489203
C5	C9	1.481660
C5	H26	1.086410
C5	C6	1.525720
C6	H27	1.084020
C6	C10	1.471282
C7	H28	1.089929
C7	H29	1.091753
C7	H30	1.092048
C8	H33	1.087605
C8	H31	1.092002
C8	H32	1.091983
C9	H34	1.086032
C9	C11	1.336343
C11	C13	1.498323
C11	C12	1.497956
C12	H36	1.090136
C12	H37	1.093332
C12	H35	1.093485
C13	H40	1.093218
C13	H39	1.093728
C13	H38	1.089242
C14	C15	1.490491
C14	H41	1.092427
C14	H42	1.090986
C15	C17	1.352987
C15	C16	1.431323
C16	H43	1.079055
C16	C18	1.354549
C17	H44	1.079049
C18	C19	1.485877
C19	C20	1.510900
C19	H45	1.091071
C19	H46	1.093099
C20	C22	1.392818
C20	C21	1.390984
C21	C23	1.389452
C21	H47	1.083801
C22	C24	1.386855
C22	H48	1.084223
C23	C25	1.387510
C23	H49	1.082763
C24	H50	1.082744
C24	C25	1.389456
C25	H51	1.082595

Solvation input


CPCM Dielectric	-0.02694063Eh
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	-1079.75250645	Eh
Nuclear Repulsion	2108.33549541	Eh
Electronic Energy	-3188.08800186	Eh
One Electron Energy	-5656.14467353	Eh
Two Electron Energy	2468.05667167	Eh
Potential Energy	-2154.60622250	Eh
Kinetic Energy	1074.85371605	Eh
Virial Ratio	2.00455763
Dispersion correction	-0.023216632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03945	-17.87773	0.16172
y	13.11809	-13.59267	-0.47458
z	-7.36272	6.69048	-0.67224
μ [Debye]			2.13161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75250645	Eh
Final Single Point Energy	-1079.77572308
CPCM Dielectric	-0.02694063	Eh
Nuclear Repulsion	2108.33549541	Eh
Dispersion correction	-0.023216632	Eh

Report data

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