Resmethrin_RR_CONF74_octanol

Title:	Resmethrin_RR_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445266
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_CONF74_octanol
O	2.129515	-2.026376	0.213134
O	1.705561	-1.818546	-1.969144
O	-1.986533	-1.771355	1.398614
C	4.006871	0.384657	-0.063002
C	2.656634	0.805698	0.401376
C	2.790356	-0.038633	-0.868034
C	4.897772	1.391173	-0.753173
C	4.788834	-0.612887	0.758023
C	2.114837	2.180212	0.321596
C	2.175598	-1.375066	-0.944972
C	0.831461	2.457853	0.573577
C	0.297180	3.854198	0.511553
C	-0.155329	1.375893	0.922894
C	1.229607	-3.141674	0.334056
C	-0.168943	-2.652866	0.479166
C	-1.134770	-2.392254	-0.547209
C	-0.750093	-2.252261	1.635239
C	-2.217541	-1.860643	0.066945
C	-3.510656	-1.333891	-0.441346
C	-3.541239	0.176374	-0.433343
C	-4.084440	0.874476	0.640245
C	-2.984841	0.893761	-1.489324
C	-4.078440	2.263769	0.656371
C	-2.978860	2.280912	-1.477208
C	-3.526663	2.970684	-0.402720
H	2.285091	0.233972	1.247028
H	2.668327	0.501654	-1.800071
H	5.638954	0.882589	-1.372846
H	5.438852	1.992701	-0.019657
H	4.346625	2.073108	-1.400825
H	5.469393	-0.080195	1.425532
H	5.396692	-1.256613	0.118990
H	4.162038	-1.248546	1.378492
H	2.790722	2.987644	0.056575
H	-0.488285	3.937857	-0.244754
H	-0.161689	4.142632	1.461316
H	1.072088	4.583794	0.275278
H	-1.165839	1.771339	1.023143
H	-0.180144	0.592915	0.160999
H	0.095125	0.888725	1.868861
H	1.556427	-3.659992	1.233947
H	1.338526	-3.826664	-0.506932
H	-1.033668	-2.580414	-1.604195
H	-0.416259	-2.257288	2.661719
H	-4.338401	-1.728868	0.153573
H	-3.646484	-1.704807	-1.458349
H	-4.521356	0.329315	1.468856
H	-2.553149	0.361825	-2.329637
H	-4.507100	2.793757	1.497642
H	-2.547309	2.824795	-2.308164
H	-3.524889	4.053229	-0.393112

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	1.438175
O1	C10	1.329488
O2	C10	1.211007
O3	C17	1.347607
O3	C18	1.354503
C4	C7	1.510998
C4	C5	1.488644
C4	C6	1.518934
C4	C8	1.510180
C5	C9	1.479594
C5	H26	1.086297
C5	C6	1.530418
C6	C10	1.473058
C6	H27	1.084202
C7	H29	1.092085
C7	H28	1.091789
C7	H30	1.090069
C8	H33	1.087160
C8	H31	1.092012
C8	H32	1.091896
C9	C11	1.337024
C9	H34	1.085819
C11	C13	1.505461
C11	C12	1.496356
C12	H37	1.090238
C12	H36	1.093529
C12	H35	1.093597
C13	H40	1.093121
C13	H39	1.092774
C13	H38	1.089751
C14	H41	1.088700
C14	H42	1.090108
C14	C15	1.488601
C15	C17	1.354520
C15	C16	1.433243
C16	C18	1.353584
C16	H43	1.078353
C17	H44	1.079413
C18	C19	1.485925
C19	H45	1.093205
C19	C20	1.510596
C19	H46	1.091019
C20	C22	1.392594
C20	C21	1.391045
C21	C23	1.389400
C21	H47	1.083832
C22	H48	1.084177
C22	C24	1.387217
C23	H49	1.082762
C23	C25	1.387754
C24	H50	1.082836
C24	C25	1.389388
C25	H51	1.082589

Solvation input


CPCM Dielectric	-0.02484336Eh
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	-1079.74869297	Eh
Nuclear Repulsion	2239.20439282	Eh
Electronic Energy	-3318.95308579	Eh
One Electron Energy	-5917.72540511	Eh
Two Electron Energy	2598.77231932	Eh
Potential Energy	-2154.60931910	Eh
Kinetic Energy	1074.86062613	Eh
Virial Ratio	2.00454763
Dispersion correction	-0.029372584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.19178	-12.20549	-0.01372
y	15.35788	-15.03661	0.32127
z	2.75535	-1.72473	1.03062
μ [Debye]			2.74416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74869297	Eh
Final Single Point Energy	-1079.77806555
CPCM Dielectric	-0.02484336	Eh
Nuclear Repulsion	2239.20439282	Eh
Dispersion correction	-0.029372584	Eh

Report data

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