Resmethrin_RS_CONF25_water

Title:	Resmethrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408919
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_RS_CONF25_water
O	1.588872	1.438320	-1.410797
O	2.765850	1.485908	0.488903
O	-1.334267	1.652496	1.827406
C	4.297827	-0.979522	-0.600337
C	3.054217	-1.533228	-0.001800
C	2.970303	-0.373596	-1.011438
C	5.294742	-0.215202	0.235495
C	4.958893	-1.803068	-1.681553
C	2.681236	-1.340134	1.419074
C	2.472921	0.928208	-0.545145
C	1.422448	-1.399788	1.861577
C	1.079466	-1.168469	3.299543
C	0.264887	-1.638478	0.935812
C	0.822432	2.579240	-0.984403
C	-0.244836	2.154107	-0.039946
C	-1.458804	1.468716	-0.375604
C	-0.225670	2.230336	1.310558
C	-2.080091	1.184896	0.792783
C	-3.342494	0.476362	1.138282
C	-3.931128	-0.207148	-0.064941
C	-4.964830	0.381705	-0.785089
C	-3.425533	-1.432300	-0.494594
C	-5.489378	-0.242490	-1.910307
C	-3.945778	-2.057730	-1.618091
C	-4.980863	-1.463553	-2.329990
H	2.701340	-2.463655	-0.440503
H	2.617743	-0.651627	-1.997580
H	4.859826	0.323236	1.071888
H	6.031067	-0.911174	0.642151
H	5.834570	0.506486	-0.379944
H	4.229634	-2.352202	-2.278437
H	5.535744	-1.169806	-2.357881
H	5.643565	-2.531014	-1.242011
H	3.477485	-1.138481	2.128885
H	0.399879	-0.317021	3.397596
H	1.960898	-0.968385	3.908470
H	0.556973	-2.028712	3.725362
H	-0.634504	-1.920661	1.484074
H	0.469326	-2.424444	0.207066
H	0.024988	-0.737051	0.365722
H	0.395846	2.980845	-1.901615
H	1.467087	3.344106	-0.551161
H	-1.805906	1.218601	-1.365913
H	0.475103	2.650097	2.014910
H	-4.064687	1.182343	1.559445
H	-3.136763	-0.259137	1.921821
H	-5.366735	1.334698	-0.462020
H	-2.619794	-1.902134	0.058235
H	-6.296790	0.226355	-2.457916
H	-3.544878	-3.011250	-1.936942
H	-5.389197	-1.952025	-3.205190

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	1.338324
O1	C14	1.439076
O2	C10	1.210823
O3	C18	1.358436
O3	C17	1.352782
C4	C5	1.487079
C4	C8	1.511378
C4	C6	1.516071
C4	C7	1.508854
C5	C9	1.481649
C5	H26	1.087509
C5	C6	1.539856
C6	C10	1.469528
C6	H27	1.083548
C7	H30	1.091335
C7	H28	1.085643
C7	H29	1.091751
C8	H32	1.091420
C8	H33	1.091732
C8	H31	1.090705
C9	C11	1.335633
C9	H34	1.085591
C11	C12	1.496293
C11	C13	1.501320
C12	H36	1.089839
C12	H37	1.092858
C12	H35	1.093808
C13	H39	1.091150
C13	H40	1.093218
C13	H38	1.090469
C14	H42	1.090091
C14	C15	1.487212
C14	H41	1.088366
C15	C17	1.352789
C15	C16	1.433927
C16	H43	1.078772
C16	C18	1.353396
C17	H44	1.078607
C18	C19	1.488305
C19	C20	1.503802
C19	H45	1.094235
C19	H46	1.094174
C20	C21	1.390648
C20	C22	1.393279
C21	H47	1.083558
C21	C23	1.389563
C22	H48	1.084241
C22	C24	1.387106
C23	C25	1.387702
C23	H49	1.082407
C24	H50	1.082399
C24	C25	1.389693
C25	H51	1.082274

Solvation input


CPCM Dielectric	-0.02943990Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73666137	Eh
Nuclear Repulsion	2209.96417632	Eh
Electronic Energy	-3289.70083768	Eh
One Electron Energy	-5859.48280784	Eh
Two Electron Energy	2569.78197015	Eh
Potential Energy	-2154.59440051	Eh
Kinetic Energy	1074.85773915	Eh
Virial Ratio	2.00453913
Dispersion correction	-0.028178094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65357	-13.36189	-0.70832
y	-12.58500	11.91946	-0.66555
z	1.87657	-2.71481	-0.83825
μ [Debye]			3.26235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73666137	Eh
Final Single Point Energy	-1079.76483946
CPCM Dielectric	-0.0294399	Eh
Nuclear Repulsion	2209.96417632	Eh
Dispersion correction	-0.028178094	Eh

Report data

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