Tebufenozide_CONF32_water

Title:	Tebufenozide_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344416
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_CONF32_water
O	-3.515500	-1.585432	0.055304
O	-0.851253	0.740172	-1.903875
N	-2.471235	0.423110	0.261885
N	-1.236741	1.011197	0.305460
C	-3.688200	1.284917	0.145515
C	-3.260624	2.746814	0.232174
C	-4.379002	1.064666	-1.200998
C	-4.638492	0.991259	1.306005
C	-2.490825	-0.937638	0.196290
C	-1.163126	-1.630237	0.273158
C	-0.433939	1.007179	-0.788347
C	-0.353544	-1.558841	1.403552
C	-0.754576	-2.360091	-0.833191
C	1.002345	1.250663	-0.501549
C	0.883360	-2.189014	1.421449
C	0.489037	-2.989989	-0.842618
C	1.291884	-2.889747	0.286472
C	1.934999	0.540795	-1.254566
C	1.446490	2.070351	0.533424
C	3.736309	1.423509	0.094899
C	1.791951	-2.071778	2.608502
C	0.941979	-3.752777	-2.051478
C	3.282841	0.620930	-0.950016
C	2.799783	2.160128	0.816872
C	5.201480	1.521200	0.405649
C	5.888884	2.603515	-0.421991
H	-4.157360	3.363801	0.173975
H	-2.761426	2.982478	1.172395
H	-2.609253	3.040908	-0.591049
H	-5.206613	1.768476	-1.298261
H	-4.790436	0.063771	-1.307606
H	-3.691818	1.244208	-2.028053
H	-4.139731	1.134324	2.265647
H	-5.481739	1.681812	1.264916
H	-5.042824	-0.018014	1.276753
H	-0.836203	1.139546	1.223502
H	-0.677940	-0.997186	2.272756
H	-1.389942	-2.416269	-1.709632
H	2.265982	-3.367057	0.285114
H	1.606094	-0.103971	-2.059134
H	0.748291	2.654496	1.120452
H	2.531870	-1.283492	2.452061
H	1.241598	-1.825416	3.515584
H	2.341565	-2.996152	2.785242
H	0.766395	-3.186316	-2.966580
H	2.004339	-3.987304	-1.999466
H	0.400381	-4.695309	-2.150566
H	3.993192	0.039668	-1.525685
H	3.131574	2.803113	1.623141
H	5.337329	1.734317	1.467688
H	5.679755	0.558915	0.212033
H	5.798637	2.401092	-1.489906
H	6.951110	2.657099	-0.181774
H	5.452816	3.584477	-0.229517

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	1.220440
O2	C11	1.220593
N3	C9	1.362469
N3	N4	1.368108
N3	C5	1.495746
N4	H36	1.009805
N4	C11	1.356805
C5	C8	1.528407
C5	C7	1.529319
C5	C6	1.525606
C6	H27	1.090044
C6	H28	1.090299
C6	H29	1.090170
C7	H32	1.090173
C7	H30	1.090756
C7	H31	1.087398
C8	H34	1.090696
C8	H33	1.090937
C8	H35	1.087645
C9	C10	1.499462
C10	C12	1.392232
C10	C13	1.386942
C11	C14	1.484739
C12	H37	1.084530
C12	C15	1.388297
C13	C16	1.394071
C13	H38	1.083972
C14	C19	1.392955
C14	C18	1.393123
C15	C21	1.499459
C15	C17	1.395024
C16	C22	1.499448
C16	C17	1.389049
C17	H39	1.084755
C18	H40	1.082234
C18	C23	1.384142
C19	H41	1.083194
C19	C24	1.385570
C20	C25	1.500945
C20	C24	1.393174
C20	C23	1.393418
C21	H42	1.092405
C21	H44	1.089853
C21	H43	1.089211
C22	H45	1.090468
C22	H46	1.089182
C22	H47	1.091565
C23	H48	1.083448
C24	H49	1.083321
C25	H51	1.091891
C25	H50	1.091696
C25	C26	1.526079
C26	H52	1.090670
C26	H53	1.090367
C26	H54	1.090637

Solvation input


CPCM Dielectric	-0.05025590Eh
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	-1115.28831963	Eh
Nuclear Repulsion	2441.31541936	Eh
Electronic Energy	-3556.60373899	Eh
One Electron Energy	-6367.43444959	Eh
Two Electron Energy	2810.83071060	Eh
Potential Energy	-2225.51163279	Eh
Kinetic Energy	1110.22331316	Eh
Virial Ratio	2.00456215
Dispersion correction	-0.031760580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63174	-5.85627	2.77548
y	7.36899	-5.65171	1.71728
z	3.88611	-1.61753	2.26857
μ [Debye]			10.10305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28831963	Eh
Final Single Point Energy	-1115.32008021
CPCM Dielectric	-0.0502559	Eh
Nuclear Repulsion	2441.31541936	Eh
Dispersion correction	-0.031760580	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License