Tebufenozide_CONF22_octanol

Title:	Tebufenozide_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344452
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_CONF22_octanol
O	-3.515126	-1.577324	0.428175
O	-0.899412	0.751420	-2.072421
N	-2.425702	0.401131	0.169668
N	-1.182245	0.967503	0.158382
C	-3.634292	1.260142	-0.030123
C	-4.411040	0.801261	-1.264551
C	-4.511448	1.217012	1.222060
C	-3.189744	2.704001	-0.248338
C	-2.478869	-0.940625	0.394316
C	-1.158351	-1.612764	0.636144
C	-0.436143	1.003262	-0.973713
C	-0.687719	-1.733078	1.940429
C	-0.439209	-2.148626	-0.419933
C	0.996103	1.345382	-0.778912
C	0.515516	-2.379239	2.195859
C	0.779677	-2.785805	-0.188514
C	1.239910	-2.889319	1.118176
C	1.674137	2.010973	-1.797589
C	1.703794	0.929936	0.346959
C	3.746295	1.854980	-0.559389
C	1.025627	-2.534622	3.597672
C	1.575113	-3.322863	-1.340580
C	3.027886	2.271683	-1.679820
C	3.063158	1.179572	0.448017
C	5.230363	2.065453	-0.473476
C	5.999044	0.909573	-1.108748
H	-4.838167	-0.191997	-1.148633
H	-5.234677	1.492171	-1.450627
H	-3.772427	0.799011	-2.148313
H	-4.927396	0.230654	1.414882
H	-5.348357	1.906492	1.102177
H	-3.949435	1.531414	2.103317
H	-4.084679	3.315024	-0.369693
H	-2.636545	3.107594	0.600053
H	-2.590068	2.830429	-1.149519
H	-0.799903	1.267964	1.044184
H	-1.258671	-1.314688	2.761961
H	-0.812660	-2.058672	-1.433619
H	2.189068	-3.380528	1.305704
H	1.142259	2.336030	-2.682646
H	1.214066	0.379113	1.141005
H	0.503740	-1.875579	4.290875
H	0.889182	-3.557899	3.954025
H	2.091707	-2.313948	3.663199
H	1.838258	-2.527481	-2.040286
H	2.500771	-3.791244	-1.008329
H	1.009100	-4.066732	-1.903829
H	3.537677	2.801846	-2.475721
H	3.601123	0.834113	1.323029
H	5.500515	2.999045	-0.971856
H	5.528167	2.167982	0.572232
H	5.773323	-0.035529	-0.612425
H	7.075232	1.073341	-1.039119
H	5.747168	0.798819	-2.164513

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	1.216701
O2	C11	1.218689
N3	C9	1.361471
N3	C5	1.496164
N3	N4	1.366415
N4	H36	1.010499
N4	C11	1.356313
C5	C7	1.529453
C5	C8	1.526424
C5	C6	1.528961
C6	H29	1.090352
C6	H28	1.091036
C6	H27	1.087399
C7	H32	1.091477
C7	H31	1.090950
C7	H30	1.087702
C8	H35	1.089827
C8	H33	1.090406
C8	H34	1.090268
C9	C10	1.501339
C10	C12	1.391808
C10	C13	1.385501
C11	C14	1.485369
C12	C15	1.389440
C12	H37	1.084413
C13	C16	1.394717
C13	H38	1.084028
C14	C19	1.393200
C14	C18	1.392998
C15	C17	1.395109
C15	C21	1.499812
C16	C17	1.389233
C16	C22	1.499469
C17	H39	1.085059
C18	C23	1.383646
C18	H40	1.082535
C19	C24	1.385785
C19	H41	1.083397
C20	C25	1.501379
C20	C24	1.392020
C20	C23	1.394675
C21	H44	1.090650
C21	H43	1.092108
C21	H42	1.089603
C22	H46	1.089318
C22	H45	1.091543
C22	H47	1.091312
C23	H48	1.083706
C24	H49	1.083695
C25	C26	1.526597
C25	H51	1.092110
C25	H50	1.092227
C26	H53	1.090802
C26	H54	1.091031
C26	H52	1.091102

Solvation input


CPCM Dielectric	-0.03743958Eh
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	-1115.30287076	Eh
Nuclear Repulsion	2416.23906218	Eh
Electronic Energy	-3531.54193294	Eh
One Electron Energy	-6316.92405416	Eh
Two Electron Energy	2785.38212121	Eh
Potential Energy	-2225.50182027	Eh
Kinetic Energy	1110.19894951	Eh
Virial Ratio	2.00459730
Dispersion correction	-0.030730394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85850	-6.24313	2.61537
y	4.36705	-2.65688	1.71017
z	2.97984	-1.24268	1.73716
μ [Debye]			9.08761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30287076	Eh
Final Single Point Energy	-1115.33360116
CPCM Dielectric	-0.03743958	Eh
Nuclear Repulsion	2416.23906218	Eh
Dispersion correction	-0.030730394	Eh

Report data

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