Resmethrin_RR_CONF4_octanol

Title:	Resmethrin_RR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445350
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_CONF4_octanol
O	1.917478	-2.245382	-0.801023
O	1.927970	-1.695232	1.365875
O	-2.299655	-2.014270	-1.028371
C	3.588276	0.805951	0.495292
C	2.141540	1.140992	0.367375
C	2.681695	-0.128025	-0.281520
C	4.582188	1.562344	-0.354440
C	4.142289	0.419674	1.844782
C	1.643341	2.256568	-0.477772
C	2.164789	-1.414801	0.213667
C	0.601015	2.186075	-1.310527
C	0.173290	3.368628	-2.124413
C	-0.211196	0.942799	-1.515904
C	1.055400	-3.372728	-0.555835
C	-0.350680	-2.897891	-0.440182
C	-1.054019	-2.487043	0.738512
C	-1.165421	-2.586557	-1.476659
C	-2.225656	-1.951981	0.322960
C	-3.310524	-1.230295	1.036642
C	-3.129150	0.265700	0.908326
C	-3.930678	1.018785	0.058429
C	-2.109486	0.905388	1.610849
C	-3.722601	2.386105	-0.084058
C	-1.897987	2.268021	1.470329
C	-2.705833	3.014522	0.620056
H	1.559599	0.949416	1.267312
H	2.793848	-0.082222	-1.358677
H	4.869408	2.498993	0.128138
H	4.190011	1.805105	-1.342445
H	5.490931	0.974040	-0.496882
H	4.968036	-0.287706	1.744199
H	3.399453	-0.023049	2.503511
H	4.533588	1.308323	2.344693
H	2.168992	3.203717	-0.384888
H	0.186234	3.133402	-3.192287
H	-0.854399	3.656171	-1.885941
H	0.812950	4.236527	-1.963714
H	-0.072207	0.205645	-0.728412
H	-1.275599	1.183286	-1.563214
H	0.039354	0.467270	-2.468883
H	1.376716	-3.930613	0.324065
H	1.186726	-4.012708	-1.426751
H	-0.721544	-2.570379	1.760790
H	-1.067973	-2.707929	-2.544866
H	-3.278821	-1.522811	2.087638
H	-4.289196	-1.526818	0.652285
H	-4.725976	0.536023	-0.497516
H	-1.470378	0.330014	2.271516
H	-4.356752	2.959480	-0.748534
H	-1.100765	2.748760	2.023271
H	-2.543417	4.079223	0.510261

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	1.334400
O1	C14	1.440210
O2	C10	1.209259
O3	C18	1.354788
O3	C17	1.347205
C4	C8	1.509060
C4	C6	1.515796
C4	C5	1.490523
C4	C7	1.510641
C5	H26	1.088689
C5	C9	1.485593
C5	C6	1.524217
C6	C10	1.472479
C6	H27	1.083948
C7	H28	1.092103
C7	H29	1.090362
C7	H30	1.091881
C8	H31	1.091953
C8	H32	1.087075
C8	H33	1.092119
C9	H34	1.087211
C9	C11	1.335999
C11	C12	1.497929
C11	C13	1.499200
C12	H37	1.090063
C12	H35	1.093551
C12	H36	1.093478
C13	H40	1.094108
C13	H39	1.092257
C13	H38	1.087593
C14	H41	1.090277
C14	H42	1.088722
C14	C15	1.488592
C15	C17	1.354628
C15	C16	1.432760
C16	H43	1.078210
C16	C18	1.353406
C17	H44	1.079488
C18	C19	1.485635
C19	H46	1.092454
C19	C20	1.512403
C19	H45	1.091404
C20	C21	1.389931
C20	C22	1.393719
C21	C23	1.390382
C21	H47	1.083805
C22	H48	1.084433
C22	C24	1.386090
C23	H49	1.082790
C23	C25	1.387264
C24	H50	1.082782
C24	C25	1.390267
C25	H51	1.082600

Solvation input


CPCM Dielectric	-0.02313308Eh
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	-1079.75000306	Eh
Nuclear Repulsion	2277.12779128	Eh
Electronic Energy	-3356.87779434	Eh
One Electron Energy	-5993.84303249	Eh
Two Electron Energy	2636.96523815	Eh
Potential Energy	-2154.61529486	Eh
Kinetic Energy	1074.86529180	Eh
Virial Ratio	2.00454449
Dispersion correction	-0.031029579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.10102	-11.27805	-0.17703
y	16.41858	-16.11603	0.30255
z	-2.97929	2.15651	-0.82278
μ [Debye]			2.27322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75000306	Eh
Final Single Point Energy	-1079.78103264
CPCM Dielectric	-0.02313308	Eh
Nuclear Repulsion	2277.12779128	Eh
Dispersion correction	-0.031029579	Eh

Report data

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