Tebufenozide_CONF24_gas

Title:	Tebufenozide_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344473
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_CONF24_gas
O	-3.502348	-1.635311	-0.294468
O	-0.800570	1.333347	-1.823412
N	-2.457126	0.339856	0.142849
N	-1.230638	0.900875	0.355085
C	-3.665704	1.208802	0.047031
C	-3.262272	2.657474	0.311380
C	-4.270389	1.119644	-1.355379
C	-4.682811	0.788775	1.111720
C	-2.491829	-1.017548	-0.059537
C	-1.166602	-1.712178	0.080959
C	-0.407196	1.235663	-0.683632
C	-0.337281	-1.874628	-1.015343
C	-0.795370	-2.225261	1.319313
C	1.010744	1.471866	-0.297693
C	0.889230	-2.520091	-0.880790
C	0.413617	-2.891030	1.473058
C	1.247706	-3.018094	0.364442
C	1.746274	2.420594	-1.000719
C	1.645793	0.713309	0.681656
C	3.724709	1.877903	0.277555
C	1.806547	-2.634849	-2.061354
C	0.808492	-3.480711	2.795782
C	3.081377	2.626871	-0.705185
C	2.987389	0.916018	0.959422
C	5.192926	2.051804	0.543315
C	6.038334	1.123567	-0.327705
H	-4.162408	3.271365	0.272435
H	-2.818154	2.798182	1.297387
H	-2.574638	3.041331	-0.440925
H	-3.527369	1.384110	-2.106496
H	-5.104935	1.818030	-1.438274
H	-4.647872	0.124241	-1.574990
H	-4.252370	0.859573	2.112444
H	-5.545859	1.455047	1.076730
H	-5.040675	-0.226109	0.960399
H	-0.872214	0.885580	1.295711
H	-0.629957	-1.473446	-1.978227
H	-1.459360	-2.115484	2.169854
H	2.201818	-3.521782	0.477088
H	1.265268	2.995234	-1.781119
H	1.117662	-0.078047	1.200619
H	2.690317	-3.227951	-1.830467
H	1.304885	-3.101542	-2.909730
H	2.143029	-1.649203	-2.386587
H	1.868404	-3.331312	3.003065
H	0.243200	-3.043506	3.618097
H	0.625531	-4.556644	2.812858
H	3.638131	3.378663	-1.252116
H	3.470862	0.305868	1.713297
H	5.482516	3.088840	0.359587
H	5.404232	1.856492	1.597111
H	5.872319	1.319726	-1.387021
H	5.788098	0.078291	-0.145192
H	7.101313	1.254337	-0.124408

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	1.207465
O2	C11	1.209704
N3	C9	1.372847
N3	C5	1.491613
N3	N4	1.365306
N4	H36	1.006717
N4	C11	1.367140
C5	C6	1.526856
C5	C7	1.529819
C5	C8	1.531173
C6	H28	1.090527
C6	H27	1.090240
C6	H29	1.089105
C7	H30	1.089127
C7	H31	1.091367
C7	H32	1.086991
C8	H33	1.091669
C8	H35	1.086717
C8	H34	1.090869
C9	C10	1.502823
C10	C12	1.384211
C10	C13	1.390895
C11	C14	1.488387
C12	H37	1.083398
C12	C15	1.392500
C13	C16	1.388717
C13	H38	1.084598
C14	C18	1.391163
C14	C19	1.392056
C15	C17	1.388206
C15	C21	1.499457
C16	C17	1.393154
C16	C22	1.501083
C17	H39	1.084767
C18	C23	1.382892
C18	H40	1.081944
C19	C24	1.384964
C19	H41	1.083739
C20	C24	1.390614
C20	C25	1.502175
C20	C23	1.393057
C21	H44	1.091098
C21	H43	1.090509
C21	H42	1.089095
C22	H47	1.091512
C22	H45	1.090275
C22	H46	1.089452
C23	H48	1.083651
C24	H49	1.083677
C25	H51	1.092375
C25	H50	1.092274
C25	C26	1.528075
C26	H52	1.090041
C26	H54	1.090117
C26	H53	1.090198

Total SCF energy

	Value	Units
Total Energy	-1115.27304526	Eh
Nuclear Repulsion	2424.88373571	Eh
Electronic Energy	-3540.15678097	Eh
One Electron Energy	-6333.51695042	Eh
Two Electron Energy	2793.36016946	Eh
Potential Energy	-2225.54254264	Eh
Kinetic Energy	1110.26949738	Eh
Virial Ratio	2.00450661
Dispersion correction	-0.031217473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64940	-6.81981	1.82959
y	3.20547	-2.58723	0.61824
z	4.54413	-3.24131	1.30282
μ [Debye]			5.92133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27304526	Eh
Final Single Point Energy	-1115.30426273
Nuclear Repulsion	2424.88373571	Eh
Dispersion correction	-0.031217473	Eh

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