Tebufenozide_CONF34_water

Title:	Tebufenozide_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344415
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_CONF34_water
O	-3.539034	-1.508153	-0.106151
O	-0.716243	0.488453	-1.897885
N	-2.380364	0.410415	0.259374
N	-1.114735	0.928086	0.281661
C	-3.537885	1.351500	0.123996
C	-4.601054	1.013615	1.169490
C	-3.045720	2.770232	0.398383
C	-4.117818	1.301927	-1.288696
C	-2.484975	-0.943126	0.140748
C	-1.231658	-1.743221	0.315754
C	-0.315085	0.870330	-0.809083
C	-0.453968	-1.657577	1.468291
C	-0.879109	-2.623709	-0.696126
C	1.103635	1.233337	-0.562739
C	0.693807	-2.426582	1.600597
C	0.274413	-3.399594	-0.589686
C	1.048270	-3.283631	0.558091
C	1.493893	2.196338	0.365375
C	2.081244	0.541674	-1.274194
C	3.823933	1.747132	-0.108585
C	1.560452	-2.309463	2.818882
C	0.652880	-4.342035	-1.693390
C	2.838904	2.452416	0.579110
C	3.422316	0.791274	-1.039720
C	5.279823	2.041021	0.107664
C	5.797881	3.086082	-0.876748
H	-4.175625	1.014557	2.174368
H	-5.380180	1.776721	1.141127
H	-5.082111	0.053430	0.999745
H	-2.324960	3.117245	-0.341447
H	-2.604161	2.872964	1.390669
H	-3.905382	3.439099	0.353215
H	-4.931787	2.024331	-1.369070
H	-3.367323	1.567944	-2.033372
H	-4.523693	0.325060	-1.542938
H	-0.723614	1.134963	1.189645
H	-0.739436	-0.989899	2.273251
H	-1.490037	-2.698182	-1.588376
H	1.951332	-3.877972	0.648528
H	0.757698	2.768127	0.917252
H	1.798777	-0.214853	-1.994668
H	2.435070	-1.688393	2.614123
H	1.023955	-1.852243	3.649472
H	1.928303	-3.281722	3.146682
H	1.642879	-4.767823	-1.535382
H	-0.055188	-5.169667	-1.763981
H	0.653526	-3.840329	-2.661693
H	3.126089	3.209363	1.298984
H	4.169061	0.226509	-1.584915
H	5.436865	2.393506	1.128996
H	5.858366	1.121571	-0.003082
H	5.263761	4.030709	-0.766581
H	5.676175	2.751820	-1.907960
H	6.858164	3.280815	-0.712218

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	1.221170
O2	C11	1.221576
N3	C9	1.362750
N3	N4	1.367588
N3	C5	1.497940
N4	C11	1.353698
N4	H36	1.010054
C5	C8	1.527900
C5	C7	1.526537
C5	C6	1.528906
C6	H27	1.091224
C6	H28	1.090950
C6	H29	1.087283
C7	H32	1.090157
C7	H31	1.090944
C7	H30	1.089615
C8	H34	1.090206
C8	H33	1.091271
C8	H35	1.087953
C9	C10	1.497192
C10	C12	1.393010
C10	C13	1.386885
C11	C14	1.485000
C12	H37	1.084088
C12	C15	1.387898
C13	H38	1.083923
C13	C16	1.394252
C14	C18	1.393222
C14	C19	1.392941
C15	C17	1.395348
C15	C21	1.499670
C16	C22	1.499865
C16	C17	1.389134
C17	H39	1.084869
C18	C23	1.385754
C18	H40	1.083279
C19	C24	1.384107
C19	H41	1.082222
C20	C25	1.500916
C20	C23	1.393066
C20	C24	1.393547
C21	H44	1.089979
C21	H43	1.089385
C21	H42	1.092067
C22	H47	1.090560
C22	H45	1.089202
C22	H46	1.091475
C23	H48	1.083357
C24	H49	1.083432
C25	H51	1.091955
C25	H50	1.091800
C25	C26	1.526304
C26	H53	1.090844
C26	H54	1.090500
C26	H52	1.090753

Solvation input


CPCM Dielectric	-0.05130120Eh
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	-1115.29085449	Eh
Nuclear Repulsion	2409.00882881	Eh
Electronic Energy	-3524.29968330	Eh
One Electron Energy	-6302.96688640	Eh
Two Electron Energy	2778.66720310	Eh
Potential Energy	-2225.49729895	Eh
Kinetic Energy	1110.20644446	Eh
Virial Ratio	2.00457970
Dispersion correction	-0.029827101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22760	-5.45010	2.77750
y	8.53624	-6.65171	1.88452
z	3.85937	-1.48379	2.37558
μ [Debye]			10.45212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29085449	Eh
Final Single Point Energy	-1115.32068159
CPCM Dielectric	-0.0513012	Eh
Nuclear Repulsion	2409.00882881	Eh
Dispersion correction	-0.029827101	Eh

Report data

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