Tebufenozide_CONF48_water

Title:	Tebufenozide_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344402
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_CONF48_water
O	-3.578918	-1.564294	0.288053
O	-0.844056	0.827868	-2.016450
N	-2.414254	0.385902	0.179241
N	-1.149309	0.902226	0.220779
C	-3.584486	1.304293	0.014257
C	-4.495349	1.210410	1.238960
C	-3.078485	2.740408	-0.091583
C	-4.346203	0.965066	-1.267025
C	-2.517654	-0.962669	0.310633
C	-1.227407	-1.697862	0.517780
C	-0.386653	0.986938	-0.894215
C	-0.776820	-1.924750	1.813135
C	-0.517405	-2.183226	-0.570376
C	1.051338	1.261405	-0.656229
C	0.404352	-2.626364	2.030395
C	0.674169	-2.877950	-0.375343
C	1.117881	-3.087977	0.925920
C	1.771169	1.970710	-1.611004
C	1.723343	0.747315	0.453712
C	3.814167	1.669758	-0.351035
C	0.923815	-2.841046	3.420615
C	1.455893	-3.378695	-1.552590
C	3.132014	2.182726	-1.451819
C	3.083922	0.947748	0.594422
C	5.295541	1.849783	-0.148953
C	6.025257	2.626222	-1.230576
H	-5.298929	1.941572	1.144718
H	-4.956801	0.232236	1.351668
H	-3.946105	1.439470	2.153231
H	-3.946099	3.393225	-0.186827
H	-2.454723	2.904584	-0.969990
H	-2.528328	3.058280	0.794030
H	-5.131692	1.705190	-1.423904
H	-3.684114	0.992415	-2.132461
H	-4.823234	-0.011422	-1.231294
H	-0.773741	1.138697	1.128693
H	-1.341951	-1.544922	2.656991
H	-0.879996	-2.011716	-1.577214
H	2.045292	-3.627066	1.085904
H	1.269102	2.371093	-2.482293
H	1.200671	0.159840	1.198938
H	0.113350	-2.966040	4.138012
H	1.565605	-3.719393	3.476861
H	1.516473	-1.985036	3.750298
H	0.909580	-4.155558	-2.089922
H	1.652058	-2.576829	-2.265547
H	2.413900	-3.797430	-1.248060
H	3.660271	2.749312	-2.206913
H	3.593852	0.526594	1.452761
H	5.453428	2.336638	0.817501
H	5.746965	0.858880	-0.047251
H	5.945813	2.141316	-2.204339
H	7.084939	2.697621	-0.986948
H	5.644251	3.643186	-1.331068

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	1.220141
O2	C11	1.222265
N3	N4	1.366895
N3	C9	1.358896
N3	C5	1.496698
N4	H36	1.010583
N4	C11	1.353526
C5	C7	1.526324
C5	C6	1.529177
C5	C8	1.528716
C6	H29	1.090884
C6	H27	1.090514
C6	H28	1.087412
C7	H32	1.089966
C7	H31	1.089785
C7	H30	1.089952
C8	H34	1.089995
C8	H33	1.090590
C8	H35	1.087366
C9	C10	1.499385
C10	C12	1.390126
C10	C13	1.386998
C11	C14	1.483168
C12	C15	1.390910
C12	H37	1.084313
C13	C16	1.393028
C13	H38	1.083795
C14	C18	1.390275
C14	C19	1.395653
C15	C17	1.393584
C15	C21	1.499547
C16	C17	1.390783
C16	C22	1.499249
C17	H39	1.084575
C18	C23	1.386431
C18	H40	1.082369
C19	C24	1.382443
C19	H41	1.083363
C20	C24	1.395867
C20	C25	1.505893
C20	C23	1.392909
C21	H43	1.089289
C21	H44	1.092102
C21	H42	1.089557
C22	H46	1.090769
C22	H45	1.091192
C22	H47	1.088970
C23	H48	1.081777
C24	H49	1.083580
C25	C26	1.518305
C25	H50	1.093613
C25	H51	1.093625
C26	H53	1.089669
C26	H54	1.090633
C26	H52	1.090715

Solvation input


CPCM Dielectric	-0.04762154Eh
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	-1115.28984053	Eh
Nuclear Repulsion	2410.88379341	Eh
Electronic Energy	-3526.17363394	Eh
One Electron Energy	-6306.34038937	Eh
Two Electron Energy	2780.16675543	Eh
Potential Energy	-2225.50080652	Eh
Kinetic Energy	1110.21096599	Eh
Virial Ratio	2.00457469
Dispersion correction	-0.030542385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.03999	-6.15538	2.88461
y	7.34365	-5.62904	1.71460
z	3.00569	-0.86142	2.14427
μ [Debye]			10.12221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28984053	Eh
Final Single Point Energy	-1115.32038291
CPCM Dielectric	-0.04762154	Eh
Nuclear Repulsion	2410.88379341	Eh
Dispersion correction	-0.030542385	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License