Tebufenozide_CONF17_gas

Title:	Tebufenozide_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344475
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_CONF17_gas
O	-3.543003	-1.578043	0.328441
O	-0.906824	0.829666	-2.071449
N	-2.411793	0.392847	0.199665
N	-1.158777	0.931652	0.176083
C	-3.603253	1.267768	0.000447
C	-4.519391	1.168636	1.223203
C	-3.142455	2.717451	-0.137336
C	-4.346111	0.870850	-1.276780
C	-2.499814	-0.969824	0.337995
C	-1.188299	-1.667540	0.566482
C	-0.425756	1.002227	-0.975194
C	-0.754248	-1.868764	1.872354
C	-0.436704	-2.139792	-0.496069
C	1.012428	1.323281	-0.761968
C	0.439283	-2.531602	2.125477
C	0.770729	-2.795625	-0.267616
C	1.192472	-2.979336	1.042527
C	1.664584	2.127876	-1.690520
C	1.736383	0.790918	0.301123
C	3.736934	1.911939	-0.465083
C	0.898694	-2.782957	3.532123
C	1.597956	-3.270181	-1.425751
C	3.005847	2.426739	-1.533318
C	3.084031	1.081679	0.439679
C	5.206617	2.194810	-0.330588
C	6.057237	1.156263	-1.059703
H	-3.992705	1.467890	2.131402
H	-5.368602	1.842015	1.098679
H	-4.910598	0.164627	1.364715
H	-2.527803	2.875934	-1.022339
H	-2.597086	3.072778	0.737570
H	-4.028438	3.344370	-0.240724
H	-4.786699	-0.119762	-1.203994
H	-5.152327	1.582130	-1.463722
H	-3.669367	0.890006	-2.130051
H	-0.728669	1.152261	1.060019
H	-1.357428	-1.514564	2.701182
H	-0.776785	-1.977871	-1.512027
H	2.132992	-3.487216	1.227700
H	1.113078	2.522616	-2.533582
H	1.268903	0.108991	1.002189
H	0.650269	-3.797860	3.847959
H	1.978504	-2.670530	3.629591
H	0.427350	-2.100319	4.238403
H	1.867210	-2.439845	-2.079751
H	2.520510	-3.744796	-1.094872
H	1.051771	-3.994433	-2.031338
H	3.496514	3.070154	-2.254117
H	3.637851	0.650468	1.265269
H	5.427791	3.188870	-0.725649
H	5.483380	2.216166	0.725979
H	5.823533	1.134066	-2.124196
H	5.880280	0.155805	-0.664501
H	7.119849	1.375440	-0.953929

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	1.207586
O2	C11	1.209537
N3	C9	1.372500
N3	C5	1.491560
N3	N4	1.364154
N4	H36	1.007474
N4	C11	1.366653
C5	C8	1.529932
C5	C6	1.531100
C5	C7	1.527383
C6	H27	1.091685
C6	H28	1.090919
C6	H29	1.086785
C7	H30	1.089102
C7	H32	1.090267
C7	H31	1.090479
C8	H34	1.091261
C8	H35	1.089229
C8	H33	1.086613
C9	C10	1.503025
C10	C12	1.390753
C10	C13	1.384533
C11	C14	1.488931
C12	C15	1.388503
C12	H37	1.084546
C13	H38	1.083533
C13	C16	1.392911
C14	C18	1.391003
C14	C19	1.392007
C15	C21	1.500963
C15	C17	1.393033
C16	C22	1.500262
C16	C17	1.388557
C17	H39	1.084808
C18	C23	1.383119
C18	H40	1.082004
C19	C24	1.385603
C19	H41	1.084000
C20	C24	1.390758
C20	C25	1.502689
C20	C23	1.393066
C21	H42	1.091556
C21	H43	1.090014
C21	H44	1.089491
C22	H45	1.090721
C22	H47	1.090685
C22	H46	1.088966
C23	H48	1.083646
C24	H49	1.083632
C25	H50	1.092312
C25	H51	1.092423
C25	C26	1.527659
C26	H54	1.090124
C26	H52	1.090071
C26	H53	1.090144

Total SCF energy

	Value	Units
Total Energy	-1115.27329734	Eh
Nuclear Repulsion	2414.55802331	Eh
Electronic Energy	-3529.83132064	Eh
One Electron Energy	-6312.86155051	Eh
Two Electron Energy	2783.03022986	Eh
Potential Energy	-2225.53132463	Eh
Kinetic Energy	1110.25802729	Eh
Virial Ratio	2.00451721
Dispersion correction	-0.030775192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07103	-7.15810	1.91293
y	4.65701	-3.75548	0.90154
z	3.33439	-2.31824	1.01615
μ [Debye]			5.96356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27329734	Eh
Final Single Point Energy	-1115.30407253
Nuclear Repulsion	2414.55802331	Eh
Dispersion correction	-0.030775192	Eh

Report data

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