Tebufenozide_CONF4_water

Title:	Tebufenozide_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344410
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tebufenozide_CONF4_water
O	-3.397302	-1.642691	0.170514
O	-0.963606	0.768445	-1.992076
N	-2.462220	0.425575	0.259205
N	-1.265083	1.087665	0.224658
C	-3.733766	1.210971	0.196369
C	-3.390951	2.697512	0.204685
C	-4.494395	0.901124	-1.092836
C	-4.587316	0.909241	1.427282
C	-2.404726	-0.935202	0.234593
C	-1.037867	-1.553175	0.263723
C	-0.511352	1.088145	-0.904524
C	-0.166655	-1.380295	1.335960
C	-0.660000	-2.331011	-0.821360
C	0.924702	1.396958	-0.685713
C	1.099656	-1.950018	1.312218
C	0.605133	-2.913917	-0.866520
C	1.470095	-2.706548	0.200948
C	1.380442	2.246601	0.320518
C	1.852335	0.712876	-1.467753
C	3.672366	1.672885	-0.198211
C	2.071038	-1.704911	2.427532
C	1.011489	-3.747857	-2.043796
C	2.738824	2.385533	0.551615
C	3.207554	0.843753	-1.216506
C	5.135098	1.742047	0.129227
C	5.520032	0.689359	1.166281
H	-2.815453	2.999126	-0.670431
H	-4.326661	3.256269	0.188391
H	-2.847145	2.997127	1.100777
H	-5.358363	1.562811	-1.165700
H	-4.863726	-0.120381	-1.132991
H	-3.867739	1.075861	-1.967774
H	-5.471446	1.547611	1.418061
H	-4.931671	-0.121691	1.463103
H	-4.036904	1.120599	2.344928
H	-0.826477	1.257316	1.118345
H	-0.466588	-0.788316	2.193703
H	-1.341598	-2.468234	-1.652875
H	2.461630	-3.145268	0.169226
H	0.686019	2.818813	0.923793
H	1.518733	0.051496	-2.256553
H	2.685952	-0.826324	2.215485
H	1.561459	-1.522066	3.372958
H	2.748902	-2.546883	2.563056
H	2.080891	-3.953059	-2.038245
H	0.491946	-4.707640	-2.043904
H	0.767439	-3.253556	-2.984372
H	3.078114	3.053691	1.333864
H	3.915294	0.285350	-1.817312
H	5.724538	1.591583	-0.777213
H	5.383024	2.734858	0.509693
H	6.584744	0.741719	1.395579
H	5.305989	-0.317213	0.804580
H	4.970964	0.834330	2.097637

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	C9	1.220596
O2	C11	1.220455
N3	C9	1.362213
N3	N4	1.368464
N3	C5	1.495869
N4	H36	1.009868
N4	C11	1.357631
C5	C7	1.528598
C5	C6	1.525580
C5	C8	1.527984
C6	H29	1.090172
C6	H27	1.089953
C6	H28	1.089967
C7	H30	1.090678
C7	H32	1.090297
C7	H31	1.086964
C8	H35	1.090734
C8	H33	1.090544
C8	H34	1.087513
C9	C10	1.500348
C10	C12	1.392333
C10	C13	1.387522
C11	C14	1.485091
C12	H37	1.084492
C12	C15	1.388773
C13	C16	1.393693
C13	H38	1.083893
C14	C18	1.393590
C14	C19	1.392860
C15	C17	1.394447
C15	C21	1.499195
C16	C17	1.389478
C16	C22	1.498853
C17	H39	1.084723
C18	H40	1.083324
C18	C23	1.384886
C19	C24	1.384512
C19	H41	1.082090
C20	C25	1.500528
C20	C24	1.392995
C20	C23	1.393416
C21	H42	1.093160
C21	H43	1.089465
C21	H44	1.089396
C22	H45	1.088926
C22	H47	1.090219
C22	H46	1.091379
C23	H48	1.083267
C24	H49	1.083364
C25	C26	1.527026
C25	H50	1.091656
C25	H51	1.091740
C26	H54	1.090833
C26	H52	1.090381
C26	H53	1.090793

Solvation input


CPCM Dielectric	-0.05039952Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.28824949	Eh
Nuclear Repulsion	2455.72026828	Eh
Electronic Energy	-3571.00851777	Eh
One Electron Energy	-6396.16881085	Eh
Two Electron Energy	2825.16029307	Eh
Potential Energy	-2225.51167059	Eh
Kinetic Energy	1110.22342111	Eh
Virial Ratio	2.00456199
Dispersion correction	-0.032535554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92594	-5.15024	2.77570
y	3.69617	-1.86485	1.83132
z	7.00712	-4.85640	2.15073
μ [Debye]			10.06625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28824949	Eh
Final Single Point Energy	-1115.32078504
CPCM Dielectric	-0.05039952	Eh
Nuclear Repulsion	2455.72026828	Eh
Dispersion correction	-0.032535554	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License