Tebufenozide_CONF9_water

Title:	Tebufenozide_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344399
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_CONF9_water
O	-3.416173	-1.614023	0.334406
O	-0.975689	0.630477	-2.005279
N	-2.455968	0.445017	0.277372
N	-1.252107	1.087161	0.189691
C	-3.716453	1.241887	0.167904
C	-4.578226	1.019836	1.410666
C	-3.353584	2.722277	0.096300
C	-4.476324	0.870115	-1.105640
C	-2.414839	-0.915539	0.340340
C	-1.054870	-1.547206	0.382198
C	-0.511782	1.017655	-0.944850
C	-0.156083	-1.315806	1.420251
C	-0.711677	-2.396038	-0.660547
C	0.925507	1.343907	-0.762924
C	1.104571	-1.898368	1.400388
C	0.548002	-2.991284	-0.701664
C	1.441298	-2.724738	0.328631
C	1.389809	2.268768	0.170667
C	1.845173	0.605658	-1.504025
C	3.677074	1.669284	-0.339781
C	2.107340	-1.598027	2.474582
C	0.920349	-3.896522	-1.837712
C	2.750775	2.431634	0.369194
C	3.202879	0.760983	-1.283724
C	5.144699	1.773177	-0.045400
C	5.553436	0.819061	1.074812
H	-5.451903	1.671246	1.364357
H	-4.939178	-0.002286	1.499655
H	-4.026829	1.269903	2.318266
H	-2.772956	2.968485	-0.793085
H	-2.805129	3.062311	0.975065
H	-4.280644	3.293679	0.048041
H	-4.837072	-0.155726	-1.099943
H	-5.345480	1.520985	-1.208090
H	-3.850794	1.009016	-1.987795
H	-0.810500	1.324214	1.066047
H	-0.428997	-0.667104	2.245222
H	-1.416460	-2.578688	-1.463658
H	2.429158	-3.171858	0.299480
H	0.700972	2.881809	0.739836
H	1.501085	-0.114618	-2.234707
H	2.799585	-2.427029	2.619047
H	2.704845	-0.720867	2.211713
H	1.625847	-1.386775	3.428935
H	0.715551	-3.429289	-2.801877
H	1.977125	-4.158924	-1.809417
H	0.348394	-4.825564	-1.804976
H	3.098262	3.159692	1.092308
H	3.905842	0.162151	-1.850307
H	5.718506	1.543785	-0.945441
H	5.394290	2.797217	0.239250
H	5.016592	1.041885	1.998030
H	6.620923	0.898607	1.282433
H	5.341878	-0.216956	0.806703

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	1.220895
O2	C11	1.220502
N3	C9	1.362633
N3	C5	1.495262
N3	N4	1.367230
N4	H36	1.009560
N4	C11	1.356501
C5	C8	1.528899
C5	C6	1.528534
C5	C7	1.525895
C6	H29	1.091013
C6	H27	1.090775
C6	H28	1.087630
C7	H30	1.090299
C7	H32	1.090078
C7	H31	1.090254
C8	H34	1.090669
C8	H35	1.090311
C8	H33	1.087438
C9	C10	1.500090
C10	C12	1.392450
C10	C13	1.387665
C11	C14	1.485038
C12	H37	1.084377
C12	C15	1.388892
C13	C16	1.393843
C13	H38	1.084005
C14	C19	1.392849
C14	C18	1.393749
C15	C17	1.394609
C15	C21	1.499881
C16	C17	1.389436
C16	C22	1.499568
C17	H39	1.084727
C18	H40	1.083637
C18	C23	1.384979
C19	C24	1.384205
C19	H41	1.082169
C20	C25	1.500459
C20	C24	1.393162
C20	C23	1.393504
C21	H43	1.093399
C21	H44	1.089611
C21	H42	1.089641
C22	H46	1.089234
C22	H45	1.090808
C22	H47	1.091478
C23	H48	1.083379
C24	H49	1.083408
C25	H51	1.091778
C25	H50	1.091764
C25	C26	1.527180
C26	H52	1.090955
C26	H53	1.090396
C26	H54	1.090858

Solvation input


CPCM Dielectric	-0.05042568Eh
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	-1115.28829824	Eh
Nuclear Repulsion	2453.79949211	Eh
Electronic Energy	-3569.08779035	Eh
One Electron Energy	-6392.33384804	Eh
Two Electron Energy	2823.24605769	Eh
Potential Energy	-2225.50346670	Eh
Kinetic Energy	1110.21516846	Eh
Virial Ratio	2.00456950
Dispersion correction	-0.032438344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10488	-5.30075	2.80413
y	4.32767	-2.34782	1.97985
z	6.46225	-4.48682	1.97543
μ [Debye]			10.06669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28829824	Eh
Final Single Point Energy	-1115.32073659
CPCM Dielectric	-0.05042568	Eh
Nuclear Repulsion	2453.79949211	Eh
Dispersion correction	-0.032438344	Eh

Report data

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