Tebufenozide_CONF5_octanol

Title:	Tebufenozide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344434
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_CONF5_octanol
O	-3.449885	-1.595957	0.128108
O	-0.924741	0.634006	-2.013776
N	-2.426485	0.427839	0.250660
N	-1.206579	1.041757	0.190846
C	-3.665582	1.261692	0.188612
C	-4.535779	0.965466	1.410254
C	-3.268791	2.734810	0.230176
C	-4.429463	1.002709	-1.110226
C	-2.431431	-0.936609	0.228703
C	-1.098321	-1.616736	0.323997
C	-0.468401	1.010399	-0.950092
C	-0.267287	-1.450446	1.428511
C	-0.722486	-2.464495	-0.707360
C	0.958826	1.386869	-0.771771
C	0.956525	-2.102704	1.493747
C	0.503830	-3.125856	-0.667028
C	1.329168	-2.927895	0.433206
C	1.899676	0.726048	-1.557845
C	1.397142	2.304409	0.180759
C	3.701347	1.842142	-0.394158
C	1.882271	-1.882863	2.652734
C	0.908170	-4.036630	-1.787607
C	3.251821	0.945113	-1.361051
C	2.752520	2.530557	0.358421
C	5.168962	2.008113	-0.125661
C	5.666004	0.987642	0.895979
H	-4.909380	-0.056000	1.425583
H	-3.982560	1.141571	2.334619
H	-5.401631	1.629333	1.411763
H	-2.714029	2.996214	1.132403
H	-4.182040	3.330589	0.227816
H	-2.681994	3.037084	-0.637514
H	-4.828113	-0.007194	-1.169102
H	-5.272643	1.692151	-1.178212
H	-3.792988	1.171321	-1.979587
H	-0.759244	1.235801	1.074478
H	-0.570293	-0.806755	2.247287
H	-1.376391	-2.600077	-1.561260
H	2.289096	-3.432255	0.470344
H	1.576285	0.015486	-2.307495
H	0.690529	2.865200	0.781260
H	2.607966	-1.098004	2.425332
H	1.342154	-1.574936	3.547840
H	2.448176	-2.782800	2.893792
H	0.326876	-4.960937	-1.772958
H	0.741492	-3.571226	-2.759910
H	1.960729	-4.310634	-1.723412
H	3.969942	0.404678	-1.966612
H	3.076754	3.250823	1.100276
H	5.730440	1.893068	-1.055397
H	5.367829	3.017359	0.241133
H	5.507586	-0.033247	0.545005
H	5.144874	1.095920	1.848643
H	6.733156	1.112787	1.084245

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	1.217418
O2	C11	1.217104
N3	C9	1.364634
N3	N4	1.366983
N3	C5	1.494832
N4	H36	1.009241
N4	C11	1.359275
C5	C6	1.528856
C5	C8	1.528910
C5	C7	1.526187
C6	H29	1.091064
C6	H28	1.091565
C6	H27	1.087752
C7	H30	1.090920
C7	H31	1.090404
C7	H32	1.090223
C8	H35	1.090559
C8	H34	1.091286
C8	H33	1.087333
C9	C10	1.499612
C10	C12	1.392200
C10	C13	1.386955
C11	C14	1.486777
C12	H37	1.084687
C12	C15	1.388313
C13	C16	1.393871
C13	H38	1.084029
C14	C18	1.392765
C14	C19	1.393310
C15	C21	1.499529
C15	C17	1.394471
C16	C17	1.389563
C16	C22	1.499566
C17	H39	1.084998
C18	C23	1.383840
C18	H40	1.082338
C19	H41	1.083693
C19	C24	1.385553
C20	C25	1.501176
C20	C23	1.393419
C20	C24	1.393041
C21	H44	1.090066
C21	H43	1.089844
C21	H42	1.092863
C22	H46	1.090759
C22	H47	1.089532
C22	H45	1.091999
C23	H48	1.083731
C24	H49	1.083633
C25	H51	1.092091
C25	H50	1.092200
C25	C26	1.527141
C26	H53	1.091270
C26	H54	1.090834
C26	H52	1.091097

Solvation input


CPCM Dielectric	-0.03996736Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.30211358	Eh
Nuclear Repulsion	2431.48615943	Eh
Electronic Energy	-3546.78827301	Eh
One Electron Energy	-6347.62548934	Eh
Two Electron Energy	2800.83721633	Eh
Potential Energy	-2225.50818389	Eh
Kinetic Energy	1110.20607031	Eh
Virial Ratio	2.00459018
Dispersion correction	-0.030796936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23417	-5.58428	2.64989
y	4.37492	-2.64398	1.73094
z	7.17782	-5.21397	1.96385
μ [Debye]			9.46792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30211358	Eh
Final Single Point Energy	-1115.33291052
CPCM Dielectric	-0.03996736	Eh
Nuclear Repulsion	2431.48615943	Eh
Dispersion correction	-0.030796936	Eh

Report data

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