Tebufenozide_CONF1_gas

Title:	Tebufenozide_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344478
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_CONF1_gas
O	-3.482233	-1.470268	-0.319708
O	-0.752528	0.335395	-1.933561
N	-2.280712	0.350145	0.347910
N	-1.005987	0.840890	0.258887
C	-3.398129	1.329307	0.240249
C	-4.553708	0.874715	1.136107
C	-2.906165	2.678696	0.767090
C	-3.862338	1.495667	-1.207059
C	-2.440105	-0.991778	0.055944
C	-1.239790	-1.851506	0.306569
C	-0.296823	0.790555	-0.911059
C	-0.613023	-1.857396	1.548887
C	-0.810181	-2.714324	-0.686904
C	1.086715	1.329569	-0.806343
C	0.451874	-2.708502	1.802038
C	0.264767	-3.569989	-0.463211
C	0.882984	-3.550886	0.779888
C	2.063259	0.803680	-1.645440
C	1.431610	2.354612	0.069874
C	3.718902	2.293241	-0.704711
C	1.136028	-2.719899	3.138471
C	0.716052	-4.515306	-1.538334
C	3.361953	1.274998	-1.585100
C	2.731489	2.829784	0.115041
C	5.139689	2.771658	-0.610857
C	5.939887	1.978033	0.420471
H	-4.211557	0.710803	2.159388
H	-5.314719	1.655739	1.162855
H	-5.025079	-0.036034	0.779841
H	-2.134682	3.120402	0.137575
H	-2.524955	2.606672	1.788094
H	-3.747074	3.371974	0.784651
H	-3.053675	1.844569	-1.847936
H	-4.239268	0.561624	-1.615845
H	-4.666546	2.232518	-1.251594
H	-0.508491	0.969642	1.124549
H	-0.973809	-1.206517	2.338540
H	-1.310062	-2.709216	-1.647390
H	1.721088	-4.215547	0.962857
H	1.796402	0.020739	-2.342400
H	0.680828	2.820827	0.696722
H	2.160574	-2.351401	3.062310
H	0.614837	-2.091877	3.860290
H	1.185436	-3.726760	3.554550
H	0.706117	-4.039278	-2.518757
H	1.725210	-4.883405	-1.356362
H	0.056594	-5.383394	-1.595341
H	4.112768	0.849291	-2.240306
H	2.979853	3.639194	0.791292
H	5.621751	2.691360	-1.587650
H	5.155421	3.831674	-0.347635
H	6.968689	2.334141	0.477304
H	5.965348	0.917962	0.167385
H	5.498955	2.067367	1.413595

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	1.206689
O2	C11	1.208449
N3	C9	1.382537
N3	N4	1.368824
N3	C5	1.489621
N4	H36	1.006703
N4	C11	1.369022
C5	C8	1.529008
C5	C7	1.529850
C5	C6	1.531202
C6	H27	1.091347
C6	H28	1.090803
C6	H29	1.085624
C7	H31	1.092226
C7	H32	1.089987
C7	H30	1.089302
C8	H33	1.089216
C8	H35	1.091642
C8	H34	1.087023
C9	C10	1.497565
C10	C12	1.391483
C10	C13	1.384199
C11	C14	1.488516
C12	C15	1.386533
C12	H37	1.085063
C13	H38	1.082793
C13	C16	1.392018
C14	C19	1.391913
C14	C18	1.390784
C15	C21	1.501416
C15	C17	1.392931
C16	C22	1.501057
C16	C17	1.388471
C17	H39	1.085205
C18	C23	1.382891
C18	H40	1.081648
C19	C24	1.384743
C19	H41	1.083498
C20	C23	1.392593
C20	C24	1.390991
C20	C25	1.502108
C21	H44	1.090565
C21	H43	1.089529
C21	H42	1.091460
C22	H45	1.089922
C22	H46	1.089500
C22	H47	1.091655
C23	H48	1.083626
C24	H49	1.083580
C25	H51	1.092322
C25	H50	1.092225
C25	C26	1.527676
C26	H54	1.090274
C26	H52	1.090173
C26	H53	1.090161

Total SCF energy

	Value	Units
Total Energy	-1115.27306268	Eh
Nuclear Repulsion	2388.87477578	Eh
Electronic Energy	-3504.14783846	Eh
One Electron Energy	-6261.74654145	Eh
Two Electron Energy	2757.59870298	Eh
Potential Energy	-2225.53391112	Eh
Kinetic Energy	1110.26084844	Eh
Virial Ratio	2.00451445
Dispersion correction	-0.028699006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49234	-6.57942	1.91292
y	6.43663	-5.48271	0.95393
z	7.79116	-6.59525	1.19591
μ [Debye]			6.22582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27306268	Eh
Final Single Point Energy	-1115.30176169
Nuclear Repulsion	2388.87477578	Eh
Dispersion correction	-0.028699006	Eh

Report data

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