Tebufenozide_CONF3_octanol

Title:	Tebufenozide_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344449
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_CONF3_octanol
O	-3.425863	-1.642707	0.071669
O	-0.952130	0.844156	-1.971380
N	-2.466483	0.408643	0.251077
N	-1.262135	1.057629	0.256540
C	-3.728693	1.207484	0.216430
C	-3.373959	2.690639	0.267876
C	-4.498701	0.942303	-1.077874
C	-4.577406	0.871193	1.442473
C	-2.428483	-0.953616	0.177080
C	-1.066325	-1.582863	0.209640
C	-0.502483	1.106559	-0.871602
C	-0.648538	-2.290062	-0.907739
C	-0.235102	-1.479392	1.321566
C	0.934053	1.408670	-0.635518
C	0.619471	-2.868630	-0.943955
C	1.031858	-2.047325	1.309058
C	1.444874	-2.729846	0.164952
C	1.862790	0.805498	-1.479828
C	1.391588	2.181849	0.429974
C	3.685575	1.684668	-0.156022
C	1.071150	-3.625690	-2.156986
C	1.962833	-1.875613	2.471740
C	3.218834	0.935410	-1.233606
C	2.750589	2.320741	0.658221
C	5.152738	1.754573	0.154487
C	5.574767	0.649839	1.120387
H	-4.304081	3.259574	0.275228
H	-2.821372	2.960869	1.168472
H	-2.801396	3.014672	-0.601606
H	-3.869200	1.119849	-1.950840
H	-5.349237	1.623375	-1.138217
H	-4.888024	-0.070813	-1.137100
H	-4.026382	1.068186	2.364202
H	-5.471993	1.496021	1.451826
H	-4.904658	-0.166347	1.455374
H	-0.822565	1.164851	1.159096
H	-1.300423	-2.373617	-1.769751
H	-0.569305	-0.942471	2.203234
H	2.439721	-3.162869	0.140085
H	1.526184	0.208742	-2.317585
H	0.698323	2.700594	1.081254
H	2.148900	-3.784870	-2.151645
H	0.595314	-4.607107	-2.208703
H	0.813560	-3.098298	-3.075954
H	2.643242	-1.037859	2.299245
H	1.422650	-1.669625	3.395305
H	2.577959	-2.761270	2.631489
H	3.926287	0.438752	-1.887133
H	3.088927	2.930505	1.487637
H	5.729490	1.668163	-0.768738
H	5.394581	2.727411	0.588120
H	5.051435	0.736340	2.073889
H	6.645172	0.700183	1.324095
H	5.360528	-0.338080	0.709800

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	1.216850
O2	C11	1.216778
N3	C9	1.364796
N3	N4	1.368089
N3	C5	1.494162
N4	H36	1.009617
N4	C11	1.360944
C5	C8	1.528590
C5	C7	1.529201
C5	C6	1.525854
C6	H28	1.090619
C6	H27	1.090352
C6	H29	1.090332
C7	H30	1.090809
C7	H31	1.091289
C7	H32	1.086961
C8	H34	1.091230
C8	H33	1.091796
C8	H35	1.088003
C9	C10	1.500829
C10	C13	1.392127
C10	C12	1.386799
C11	C14	1.486823
C12	C15	1.394238
C12	H37	1.083974
C13	H38	1.085041
C13	C16	1.388486
C14	C19	1.393706
C14	C18	1.392562
C15	C17	1.389326
C15	C21	1.499533
C16	C17	1.394774
C16	C22	1.499343
C17	H39	1.085287
C18	C23	1.384326
C18	H40	1.082247
C19	H41	1.083457
C19	C24	1.385017
C20	C25	1.501289
C20	C23	1.392990
C20	C24	1.393477
C21	H42	1.089455
C21	H44	1.090411
C21	H43	1.091913
C22	H47	1.090086
C22	H46	1.089588
C22	H45	1.092951
C23	H48	1.083631
C24	H49	1.083612
C25	C26	1.526928
C25	H50	1.091995
C25	H51	1.092218
C26	H52	1.091112
C26	H53	1.090779
C26	H54	1.091084

Solvation input


CPCM Dielectric	-0.03961914Eh
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	-1115.30035493	Eh
Nuclear Repulsion	2450.77798056	Eh
Electronic Energy	-3566.07833550	Eh
One Electron Energy	-6386.15519919	Eh
Two Electron Energy	2820.07686369	Eh
Potential Energy	-2225.50930944	Eh
Kinetic Energy	1110.20895450	Eh
Virial Ratio	2.00458598
Dispersion correction	-0.032103759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10661	-5.47725	2.62936
y	3.50139	-1.94496	1.55643
z	7.15050	-5.12950	2.02100
μ [Debye]			9.31159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30035493	Eh
Final Single Point Energy	-1115.33245869
CPCM Dielectric	-0.03961914	Eh
Nuclear Repulsion	2450.77798056	Eh
Dispersion correction	-0.032103759	Eh

Report data

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