Tebufenozide_CONF16_octanol

Title:	Tebufenozide_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344456
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_CONF16_octanol
O	-3.506511	-1.622181	0.239889
O	-0.931569	0.998270	-1.976579
N	-2.426510	0.379292	0.229183
N	-1.184258	0.947373	0.267365
C	-3.639031	1.252689	0.159239
C	-4.426714	0.959315	-1.117230
C	-4.500462	1.035378	1.403958
C	-3.200561	2.714351	0.133145
C	-2.473718	-0.980403	0.284689
C	-1.149861	-1.669825	0.442261
C	-0.450661	1.109118	-0.862269
C	-0.671617	-1.925611	1.724215
C	-0.434831	-2.087389	-0.668405
C	0.986749	1.415195	-0.647480
C	0.534716	-2.590711	1.903632
C	0.787142	-2.741555	-0.511798
C	1.254863	-2.981677	0.774215
C	1.700279	0.884544	0.425244
C	1.660899	2.179462	-1.597185
C	3.739749	1.893691	-0.394717
C	1.054408	-2.889182	3.278438
C	1.580266	-3.146272	-1.718379
C	3.060410	1.121124	0.543142
C	3.016300	2.423628	-1.462739
C	5.225600	2.086816	-0.298506
C	5.983979	0.986259	-1.036376
H	-4.844628	-0.044718	-1.132290
H	-5.257969	1.661141	-1.200824
H	-3.798001	1.081808	-1.999430
H	-3.926199	1.221736	2.313363
H	-4.914983	0.031380	1.461398
H	-5.338061	1.734398	1.394127
H	-2.641152	3.003060	1.023637
H	-2.607881	2.962955	-0.747434
H	-4.097803	3.333318	0.101180
H	-0.784682	1.125210	1.177108
H	-1.239791	-1.599901	2.588747
H	-0.812504	-1.890713	-1.665353
H	2.206700	-3.486086	0.904049
H	1.215291	0.257402	1.163435
H	1.123589	2.594644	-2.440296
H	2.119020	-2.666928	3.361159
H	0.531310	-2.311421	4.039999
H	0.928782	-3.945554	3.525676
H	1.006062	-3.807259	-2.369906
H	1.859509	-2.275576	-2.314799
H	2.497284	-3.665857	-1.442719
H	3.603084	0.688393	1.375382
H	3.522967	3.029530	-2.204764
H	5.499347	3.058761	-0.714723
H	5.528758	2.095647	0.750661
H	5.754969	0.002462	-0.623778
H	7.061564	1.136603	-0.958486
H	5.726336	0.970045	-2.096392

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	1.216777
O2	C11	1.218707
N3	C9	1.361646
N3	N4	1.366515
N3	C5	1.495968
N4	H36	1.009415
N4	C11	1.356613
C5	C6	1.528361
C5	C8	1.526235
C5	C7	1.529252
C6	H28	1.091115
C6	H29	1.090212
C6	H27	1.087640
C7	H30	1.091570
C7	H32	1.091008
C7	H31	1.087722
C8	H33	1.090535
C8	H34	1.090180
C8	H35	1.090498
C9	C10	1.500909
C10	C12	1.391959
C10	C13	1.385354
C11	C14	1.485249
C12	C15	1.389168
C12	H37	1.084585
C13	C16	1.394875
C13	H38	1.084077
C14	C19	1.393026
C14	C18	1.393360
C15	C17	1.395367
C15	C21	1.499752
C16	C17	1.389335
C16	C22	1.499560
C17	H39	1.085025
C18	H40	1.083257
C18	C23	1.385578
C19	C24	1.383765
C19	H41	1.082550
C20	C25	1.501435
C20	C23	1.392099
C20	C24	1.394591
C21	H42	1.090705
C21	H44	1.092168
C21	H43	1.089685
C22	H46	1.091698
C22	H45	1.091376
C22	H47	1.089440
C23	H48	1.083686
C24	H49	1.083711
C25	H50	1.092177
C25	H51	1.092124
C25	C26	1.526701
C26	H54	1.090998
C26	H53	1.090807
C26	H52	1.091118

Solvation input


CPCM Dielectric	-0.03744788Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.30278775	Eh
Nuclear Repulsion	2417.55319033	Eh
Electronic Energy	-3532.85597808	Eh
One Electron Energy	-6319.53546591	Eh
Two Electron Energy	2786.67948784	Eh
Potential Energy	-2225.50316890	Eh
Kinetic Energy	1110.20038115	Eh
Virial Ratio	2.00459593
Dispersion correction	-0.030783909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91003	-6.25531	2.65472
y	3.91462	-2.43968	1.47494
z	3.67381	-1.74417	1.92963
μ [Debye]			9.14569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30278775	Eh
Final Single Point Energy	-1115.33357166
CPCM Dielectric	-0.03744788	Eh
Nuclear Repulsion	2417.55319033	Eh
Dispersion correction	-0.030783909	Eh

Report data

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