Tebufenozide_CONF44_water

Title:	Tebufenozide_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344406
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_CONF44_water
O	-3.524389	-1.591745	0.381377
O	-0.959025	0.798647	-2.066634
N	-2.415554	0.387095	0.207174
N	-1.162794	0.932905	0.178591
C	-3.613520	1.274494	0.073561
C	-4.475534	1.175635	1.332953
C	-3.146591	2.720473	-0.070224
C	-4.414667	0.899494	-1.173396
C	-2.479404	-0.962301	0.356148
C	-1.163396	-1.662031	0.515797
C	-0.454936	1.005939	-0.972694
C	-0.630079	-1.825794	1.790581
C	-0.508229	-2.173676	-0.592525
C	0.984007	1.328212	-0.813929
C	0.576104	-2.493252	1.963051
C	0.712678	-2.830876	-0.443221
C	1.237662	-2.978582	0.834554
C	1.637865	2.025821	-1.829883
C	1.722618	0.866515	0.270313
C	3.748376	1.806341	-0.660653
C	1.160650	-2.694624	3.329131
C	1.439000	-3.349329	-1.648056
C	2.994114	2.269408	-1.742963
C	3.089389	1.100574	0.340155
C	5.228482	2.081352	-0.628803
C	5.989362	1.491168	0.545411
H	-5.299539	1.886384	1.260133
H	-4.909006	0.188216	1.474279
H	-3.898328	1.428802	2.223335
H	-2.557688	2.885690	-0.972482
H	-2.573246	3.064504	0.790587
H	-4.032129	3.351744	-0.144502
H	-4.863642	-0.088732	-1.107818
H	-5.225173	1.616750	-1.308011
H	-3.787775	0.933154	-2.064346
H	-0.756387	1.211705	1.060652
H	-1.150323	-1.420506	2.651109
H	-0.931692	-2.047432	-1.582249
H	2.189857	-3.483220	0.958478
H	1.082572	2.386694	-2.686010
H	1.253847	0.290235	1.058765
H	1.031109	-3.726328	3.661870
H	2.231248	-2.488957	3.337774
H	0.686898	-2.049820	4.068084
H	0.866529	-4.131122	-2.149770
H	1.604411	-2.557224	-2.379816
H	2.409198	-3.766572	-1.382427
H	3.485805	2.822431	-2.534566
H	3.636634	0.711876	1.188623
H	5.663338	1.715683	-1.563072
H	5.375431	3.164936	-0.649269
H	5.628318	1.873526	1.500826
H	7.045983	1.747107	0.470990
H	5.917529	0.403050	0.571386

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	1.220176
O2	C11	1.222203
N3	C9	1.359095
N3	C5	1.496814
N3	N4	1.366797
N4	H36	1.010410
N4	C11	1.353460
C5	C8	1.528844
C5	C6	1.529349
C5	C7	1.526287
C6	H29	1.090890
C6	H27	1.090620
C6	H28	1.087597
C7	H30	1.090033
C7	H32	1.090045
C7	H31	1.089990
C8	H34	1.090641
C8	H35	1.089917
C8	H33	1.087414
C9	C10	1.498995
C10	C12	1.391517
C10	C13	1.385425
C11	C14	1.483113
C12	C15	1.389289
C12	H37	1.084168
C13	C16	1.394567
C13	H38	1.083887
C14	C18	1.395117
C14	C19	1.390788
C15	C17	1.395245
C15	C21	1.499473
C16	C17	1.389293
C16	C22	1.499321
C17	H39	1.084754
C18	C23	1.380689
C18	H40	1.082374
C19	C24	1.388425
C19	H41	1.083283
C20	C24	1.390679
C20	C25	1.505775
C20	C23	1.398119
C21	H42	1.091746
C21	H43	1.090208
C21	H44	1.089158
C22	H46	1.090992
C22	H45	1.091165
C22	H47	1.089006
C23	H48	1.083619
C24	H49	1.081879
C25	H51	1.093694
C25	C26	1.518563
C25	H50	1.093468
C26	H52	1.090582
C26	H53	1.089721
C26	H54	1.090796

Solvation input


CPCM Dielectric	-0.04759303Eh
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	-1115.28998539	Eh
Nuclear Repulsion	2416.13786317	Eh
Electronic Energy	-3531.42784856	Eh
One Electron Energy	-6316.89074280	Eh
Two Electron Energy	2785.46289424	Eh
Potential Energy	-2225.49832027	Eh
Kinetic Energy	1110.20833488	Eh
Virial Ratio	2.00457720
Dispersion correction	-0.030558583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10838	-6.18595	2.92243
y	5.50271	-3.64773	1.85498
z	5.85541	-3.94126	1.91416
μ [Debye]			10.05394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28998539	Eh
Final Single Point Energy	-1115.32054397
CPCM Dielectric	-0.04759303	Eh
Nuclear Repulsion	2416.13786317	Eh
Dispersion correction	-0.030558583	Eh

Report data

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