Tebufenozide_CONF9_octanol

Title:	Tebufenozide_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344430
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_CONF9_octanol
O	-3.455050	-1.593814	0.161076
O	-0.921573	0.600377	-2.021308
N	-2.427109	0.429238	0.244868
N	-1.206625	1.040801	0.176411
C	-3.664682	1.264821	0.171470
C	-4.533633	0.992292	1.399402
C	-3.264334	2.737700	0.185669
C	-4.432084	0.985198	-1.121309
C	-2.434440	-0.935647	0.245008
C	-1.101281	-1.616336	0.342025
C	-0.467352	0.994454	-0.963247
C	-0.256967	-1.430370	1.433455
C	-0.735992	-2.480436	-0.679506
C	0.958983	1.375595	-0.787145
C	0.971174	-2.075295	1.491602
C	0.494280	-3.134528	-0.646261
C	1.333923	-2.914677	0.438777
C	1.392979	2.309381	0.151770
C	1.903160	0.702428	-1.558558
C	3.699582	1.837267	-0.404627
C	1.913091	-1.830408	2.632639
C	0.886514	-4.060425	-1.758936
C	2.747363	2.538454	0.331916
C	3.254478	0.926186	-1.360260
C	5.165518	2.003811	-0.127897
C	5.643705	1.016873	0.935305
H	-5.400522	1.654539	1.387776
H	-4.905748	-0.029128	1.435126
H	-3.980399	1.187518	2.319721
H	-2.679886	3.022827	-0.689436
H	-2.705682	3.013805	1.080876
H	-4.176027	3.335695	0.175703
H	-4.837505	-0.022865	-1.160254
H	-5.270767	1.678697	-1.201269
H	-3.795771	1.132863	-1.994500
H	-0.761718	1.250982	1.057509
H	-0.551255	-0.775810	2.246715
H	-1.401136	-2.633167	-1.521789
H	2.297383	-3.412390	0.470527
H	0.684020	2.880073	0.740035
H	1.581745	-0.019885	-2.297939
H	2.511184	-2.712769	2.859173
H	2.609076	-1.022995	2.392529
H	1.383119	-1.540976	3.539666
H	0.764571	-3.585894	-2.733584
H	1.924408	-4.379368	-1.669968
H	0.265418	-4.958343	-1.762344
H	3.068008	3.270782	1.063500
H	3.975719	0.377258	-1.954305
H	5.735730	1.851051	-1.046752
H	5.368616	3.024079	0.204552
H	5.114337	1.164012	1.878032
H	6.709998	1.139416	1.129705
H	5.479175	-0.014451	0.619672

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	1.217322
O2	C11	1.217007
N3	C9	1.364905
N3	N4	1.366849
N3	C5	1.495050
N4	H36	1.009184
N4	C11	1.359225
C5	C8	1.529174
C5	C7	1.526385
C5	C6	1.528779
C6	H29	1.091406
C6	H27	1.090964
C6	H28	1.087679
C7	H31	1.090744
C7	H30	1.090269
C7	H32	1.090358
C8	H34	1.091203
C8	H35	1.090487
C8	H33	1.087232
C9	C10	1.500021
C10	C12	1.392361
C10	C13	1.386950
C11	C14	1.486846
C12	H37	1.084641
C12	C15	1.388395
C13	C16	1.393740
C13	H38	1.084059
C14	C19	1.392732
C14	C18	1.393510
C15	C21	1.499714
C15	C17	1.394485
C16	C17	1.389476
C16	C22	1.499726
C17	H39	1.084888
C18	H40	1.083683
C18	C23	1.385382
C19	C24	1.383998
C19	H41	1.082464
C20	C25	1.501095
C20	C24	1.393349
C20	C23	1.393155
C21	H42	1.089768
C21	H44	1.089651
C21	H43	1.092686
C22	H45	1.090866
C22	H46	1.089433
C22	H47	1.091801
C23	H48	1.083666
C24	H49	1.083697
C25	H51	1.092116
C25	H50	1.092141
C25	C26	1.527451
C26	H52	1.091153
C26	H53	1.090774
C26	H54	1.091019

Solvation input


CPCM Dielectric	-0.03997297Eh
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	-1115.30196376	Eh
Nuclear Repulsion	2432.76504824	Eh
Electronic Energy	-3548.06701200	Eh
One Electron Energy	-6350.17471167	Eh
Two Electron Energy	2802.10769967	Eh
Potential Energy	-2225.50766468	Eh
Kinetic Energy	1110.20570093	Eh
Virial Ratio	2.00459038
Dispersion correction	-0.030911323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.21895	-5.57028	2.64867
y	4.56166	-2.79003	1.77162
z	7.10925	-5.18183	1.92742
μ [Debye]			9.46596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30196376	Eh
Final Single Point Energy	-1115.33287508
CPCM Dielectric	-0.03997297	Eh
Nuclear Repulsion	2432.76504824	Eh
Dispersion correction	-0.030911323	Eh

Report data

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