Tebufenozide_CONF31_water

Title:	Tebufenozide_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344417
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_CONF31_water
O	-3.510834	-1.564849	-0.039886
O	-0.820014	0.709584	-1.923905
N	-2.451836	0.425457	0.242167
N	-1.214003	1.007476	0.281987
C	-3.663298	1.299253	0.153142
C	-3.229738	2.753011	0.315078
C	-4.341854	1.146428	-1.208320
C	-4.625682	0.960774	1.290782
C	-2.482067	-0.932699	0.138746
C	-1.168000	-1.647977	0.231996
C	-0.409381	0.994754	-0.810429
C	-0.358744	-1.567825	1.362275
C	-0.778351	-2.424362	-0.849386
C	1.022347	1.260493	-0.521578
C	0.859284	-2.232314	1.403544
C	0.444114	-3.093978	-0.834261
C	1.248827	-2.980804	0.292655
C	1.970609	0.551068	-1.255081
C	1.447351	2.107218	0.499628
C	3.749371	1.487280	0.089219
C	1.762835	-2.103336	2.592651
C	0.868341	-3.918101	-2.012370
C	3.315238	0.658191	-0.943170
C	2.796641	2.222376	0.791234
C	5.210072	1.616769	0.408268
C	5.880205	2.704857	-0.425550
H	-2.581761	3.089902	-0.493851
H	-4.125148	3.374390	0.296399
H	-2.726010	2.935408	1.264792
H	-5.156341	1.867895	-1.286360
H	-4.768250	0.157620	-1.359407
H	-3.642057	1.347747	-2.019599
H	-5.474795	1.644476	1.257151
H	-5.020384	-0.050292	1.228224
H	-4.141884	1.082891	2.260828
H	-0.808266	1.130732	1.198705
H	-0.671019	-0.978389	2.217349
H	-1.413336	-2.490853	-1.725297
H	2.206677	-3.489567	0.309903
H	1.659290	-0.113305	-2.050612
H	0.735952	2.691502	1.070439
H	2.300527	-3.029705	2.792597
H	2.512281	-1.326353	2.425894
H	1.209013	-1.831525	3.490425
H	0.267312	-4.825292	-2.095575
H	0.745201	-3.368774	-2.946211
H	1.911738	-4.219867	-1.934520
H	4.038321	0.077888	-1.503689
H	3.112766	2.886599	1.586465
H	5.333904	1.843656	1.468973
H	5.709170	0.662403	0.228394
H	6.939283	2.784377	-0.178723
H	5.421456	3.677997	-0.246244
H	5.801682	2.489848	-1.491940

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	1.220608
O2	C11	1.220561
N3	C9	1.362423
N3	N4	1.368416
N3	C5	1.496357
N4	H36	1.010043
N4	C11	1.356817
C5	C8	1.528063
C5	C7	1.528847
C5	C6	1.525651
C6	H29	1.090398
C6	H28	1.090055
C6	H27	1.089833
C7	H32	1.090146
C7	H30	1.090868
C7	H31	1.087374
C8	H33	1.090675
C8	H35	1.090854
C8	H34	1.087179
C9	C10	1.499030
C10	C12	1.392426
C10	C13	1.387079
C11	C14	1.484553
C12	H37	1.084482
C12	C15	1.388107
C13	C16	1.393928
C13	H38	1.083904
C14	C19	1.392994
C14	C18	1.393022
C15	C17	1.395011
C15	C21	1.499005
C16	C17	1.389356
C16	C22	1.499029
C17	H39	1.084718
C18	C23	1.384482
C18	H40	1.082211
C19	H41	1.083190
C19	C24	1.385236
C20	C23	1.393444
C20	C25	1.500736
C20	C24	1.393157
C21	H44	1.089311
C21	H43	1.092328
C21	H42	1.089610
C22	H47	1.088945
C22	H46	1.090405
C22	H45	1.091400
C23	H48	1.083412
C24	H49	1.083291
C25	H51	1.091910
C25	H50	1.091745
C25	C26	1.525866
C26	H54	1.090680
C26	H52	1.090364
C26	H53	1.090689

Solvation input


CPCM Dielectric	-0.05053789Eh
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	-1115.28896922	Eh
Nuclear Repulsion	2434.30055372	Eh
Electronic Energy	-3549.58952294	Eh
One Electron Energy	-6353.42088750	Eh
Two Electron Energy	2803.83136456	Eh
Potential Energy	-2225.51483954	Eh
Kinetic Energy	1110.22587032	Eh
Virial Ratio	2.00456042
Dispersion correction	-0.031304612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47741	-5.70812	2.76928
y	7.46150	-5.74953	1.71196
z	4.38382	-2.02758	2.35624
μ [Debye]			10.21525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28896922	Eh
Final Single Point Energy	-1115.32027384
CPCM Dielectric	-0.05053789	Eh
Nuclear Repulsion	2434.30055372	Eh
Dispersion correction	-0.031304612	Eh

Report data

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