Tebufenozide_CONF14_water

Title:	Tebufenozide_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344427
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_CONF14_water
O	-3.503939	-1.523614	0.659417
O	-0.793657	1.696884	1.456412
N	-2.449691	0.296629	-0.205052
N	-1.219138	0.775909	-0.560816
C	-3.660033	1.162028	-0.369744
C	-3.232947	2.509425	-0.944555
C	-4.634607	0.511246	-1.352497
C	-4.329211	1.405254	0.983469
C	-2.482193	-0.969421	0.288191
C	-1.164985	-1.685167	0.332065
C	-0.402073	1.353678	0.350906
C	-0.369271	-1.611765	1.463920
C	-0.770037	-2.451979	-0.760247
C	1.010828	1.516936	-0.071253
C	0.857376	-2.273511	1.503704
C	0.438064	-3.138514	-0.732057
C	1.243421	-3.026028	0.401588
C	1.750780	2.580263	0.442083
C	1.643394	0.580037	-0.886069
C	3.735510	1.775706	-0.682132
C	1.738535	-2.148480	2.709999
C	0.871996	-3.991647	-1.886345
C	3.092030	2.711058	0.128010
C	2.991368	0.709235	-1.179675
C	5.207594	1.880108	-0.956214
C	6.029503	1.161222	0.111164
H	-2.568477	3.060185	-0.279261
H	-2.755845	2.417510	-1.920302
H	-4.129779	3.114553	-1.076452
H	-5.042191	-0.427662	-0.984857
H	-4.156261	0.325940	-2.315117
H	-5.474040	1.185774	-1.524417
H	-3.626098	1.837714	1.695455
H	-5.149475	2.112367	0.854900
H	-4.746032	0.500272	1.419013
H	-0.900973	0.583379	-1.500434
H	-0.686141	-1.020059	2.314794
H	-1.399837	-2.505477	-1.640961
H	2.198231	-3.540326	0.422278
H	1.276400	3.314959	1.079811
H	1.103091	-0.274790	-1.273924
H	1.991962	-1.105027	2.903911
H	1.243091	-2.526826	3.605349
H	2.669395	-2.699588	2.584691
H	1.928385	-3.846964	-2.113483
H	0.736676	-5.051205	-1.660692
H	0.299282	-3.773261	-2.786606
H	3.652123	3.550574	0.522195
H	3.472263	-0.036202	-1.801516
H	5.430818	1.451729	-1.935236
H	5.501338	2.930900	-0.993816
H	5.781365	0.099908	0.151839
H	5.849015	1.584050	1.100275
H	7.096126	1.246747	-0.098311

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	1.220206
O2	C11	1.221995
N3	C9	1.359128
N3	C5	1.496986
N3	N4	1.367676
N4	H36	1.010534
N4	C11	1.353754
C5	C7	1.529417
C5	C8	1.529099
C5	C6	1.525873
C6	H28	1.090026
C6	H29	1.089901
C6	H27	1.089712
C7	H32	1.090501
C7	H30	1.087581
C7	H31	1.090775
C8	H33	1.090098
C8	H34	1.090583
C8	H35	1.087396
C9	C10	1.499751
C10	C12	1.385512
C10	C13	1.391808
C11	C14	1.483631
C12	H37	1.083748
C12	C15	1.394329
C13	C16	1.389832
C13	H38	1.084051
C14	C18	1.393452
C14	C19	1.393501
C15	C17	1.389234
C15	C21	1.499074
C16	C17	1.395136
C16	C22	1.499504
C17	H39	1.084709
C18	C23	1.383727
C18	H40	1.082364
C19	C24	1.385616
C19	H41	1.083092
C20	C24	1.392357
C20	C25	1.501017
C20	C23	1.394733
C21	H42	1.091156
C21	H43	1.090991
C21	H44	1.089001
C22	H46	1.091739
C22	H45	1.090175
C22	H47	1.089111
C23	H48	1.083454
C24	H49	1.083339
C25	C26	1.526967
C25	H50	1.091706
C25	H51	1.091725
C26	H53	1.090734
C26	H54	1.090357
C26	H52	1.090694

Solvation input


CPCM Dielectric	-0.04733305Eh
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	-1115.29057324	Eh
Nuclear Repulsion	2421.53563139	Eh
Electronic Energy	-3536.82620463	Eh
One Electron Energy	-6327.63123522	Eh
Two Electron Energy	2790.80503058	Eh
Potential Energy	-2225.50074387	Eh
Kinetic Energy	1110.21017063	Eh
Virial Ratio	2.00457607
Dispersion correction	-0.030971635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58829	-5.94856	2.63973
y	2.13674	-1.53144	0.60529
z	-5.23882	2.45654	-2.78227
μ [Debye]			9.86912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.29057324	Eh
Final Single Point Energy	-1115.32154488
CPCM Dielectric	-0.04733305	Eh
Nuclear Repulsion	2421.53563139	Eh
Dispersion correction	-0.030971635	Eh

Report data

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