Resmethrin_RR_CONF1063_octanol

Title:	Resmethrin_RR_CONF1063_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405340
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_CONF1063_octanol
O	1.146082	0.432735	-0.074149
O	2.616230	1.947835	0.647389
O	-3.182711	0.031522	-0.703336
C	4.672285	-0.382485	0.157453
C	4.716030	0.588835	-0.969975
C	3.377569	0.013031	-0.539295
C	5.116567	-1.805713	-0.082169
C	4.971965	0.099685	1.555565
C	5.285024	0.252133	-2.300654
C	2.381334	0.904341	0.080963
C	4.886667	0.786489	-3.458087
C	5.540524	0.420366	-4.755208
C	3.772424	1.781045	-3.566450
C	0.069524	1.236523	0.435583
C	-1.202727	0.526398	0.160413
C	-1.715502	-0.644416	0.807701
C	-2.139785	0.883523	-0.747398
C	-2.921140	-0.897440	0.246510
C	-3.982260	-1.900153	0.529767
C	-5.058283	-1.330645	1.425578
C	-5.068166	-1.622861	2.786032
C	-6.029448	-0.470677	0.917796
C	-6.023998	-1.066324	3.625374
C	-6.983549	0.089910	1.755146
C	-6.982354	-0.203399	3.112796
H	4.852929	1.622685	-0.661089
H	2.956584	-0.751962	-1.182023
H	6.199022	-1.896130	0.031824
H	4.855954	-2.167785	-1.076944
H	4.653720	-2.478193	0.642813
H	6.034528	-0.035887	1.767977
H	4.414996	-0.475134	2.298467
H	4.743997	1.152513	1.705145
H	6.105981	-0.459607	-2.317266
H	4.811798	0.010258	-5.459628
H	5.973303	1.300373	-5.238680
H	6.334140	-0.315513	-4.625185
H	4.121931	2.702715	-4.039434
H	2.971849	1.395541	-4.203827
H	3.334026	2.046688	-2.605770
H	0.072408	2.215314	-0.049001
H	0.201650	1.391169	1.508689
H	-1.247634	-1.211752	1.597450
H	-2.195867	1.690057	-1.462479
H	-3.518252	-2.761694	1.011165
H	-4.418837	-2.256505	-0.407047
H	-4.320103	-2.292448	3.194665
H	-6.044624	-0.237074	-0.140334
H	-6.017695	-1.306965	4.681009
H	-7.731812	0.756830	1.345626
H	-7.727600	0.233515	3.765256

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	1.331285
O1	C14	1.436969
O2	C10	1.210328
O3	C17	1.347420
O3	C18	1.354104
C4	C8	1.508978
C4	C7	1.510094
C4	C6	1.522557
C4	C5	1.488781
C5	H26	1.087657
C5	C9	1.485877
C5	C6	1.519379
C6	C10	1.473648
C6	H27	1.084224
C7	H28	1.092190
C7	H30	1.091813
C7	H29	1.090226
C8	H33	1.087562
C8	H31	1.092034
C8	H32	1.092032
C9	C11	1.335618
C9	H34	1.086656
C11	C12	1.498031
C11	C13	1.497472
C12	H36	1.093369
C12	H37	1.090069
C12	H35	1.093361
C13	H40	1.088882
C13	H38	1.093318
C13	H39	1.093519
C14	H42	1.092213
C14	C15	1.482774
C14	H41	1.092182
C15	C17	1.352678
C15	C16	1.432734
C16	C18	1.353706
C16	H43	1.079108
C17	H44	1.079344
C18	C19	1.487160
C19	C20	1.511503
C19	H45	1.090550
C19	H46	1.093255
C20	C21	1.391518
C20	C22	1.393036
C21	H47	1.083940
C21	C23	1.388468
C22	H48	1.083716
C22	C24	1.387704
C23	H49	1.082734
C23	C25	1.387740
C24	C25	1.388973
C24	H50	1.082768
C25	H51	1.082585

Solvation input


CPCM Dielectric	-0.02536778Eh
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	-1079.75400164	Eh
Nuclear Repulsion	2011.09224728	Eh
Electronic Energy	-3090.84624892	Eh
One Electron Energy	-5461.12140313	Eh
Two Electron Energy	2370.27515420	Eh
Potential Energy	-2154.61035404	Eh
Kinetic Energy	1074.85635240	Eh
Virial Ratio	2.00455656
Dispersion correction	-0.021699792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67272	-27.85759	-0.18487
y	-2.21534	1.29606	-0.91928
z	-9.45629	9.00176	-0.45453
μ [Debye]			2.64866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75400164	Eh
Final Single Point Energy	-1079.77570143
CPCM Dielectric	-0.02536778	Eh
Nuclear Repulsion	2011.09224728	Eh
Dispersion correction	-0.021699792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License