Tebufenozide_CONF54_octanol

Title:	Tebufenozide_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344432
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_CONF54_octanol
O	-3.516420	-1.529256	0.017436
O	-0.768646	0.315188	-1.949687
N	-2.373594	0.420196	0.251449
N	-1.115176	0.949583	0.190498
C	-3.544335	1.335660	0.084052
C	-4.149683	1.202647	-1.313928
C	-4.581393	1.036776	1.168190
C	-3.070555	2.775489	0.274865
C	-2.470405	-0.941380	0.224484
C	-1.214329	-1.716069	0.476672
C	-0.352735	0.825846	-0.925193
C	-0.844678	-2.678609	-0.449668
C	-0.463792	-1.537817	1.636286
C	1.047586	1.299495	-0.772261
C	0.298235	-3.451252	-0.249612
C	0.669958	-2.305048	1.865081
C	1.040833	-3.249466	0.906718
C	2.049035	0.611653	-1.447507
C	1.398917	2.386463	0.028726
C	3.741131	2.061666	-0.503572
C	0.696464	-4.480117	-1.265892
C	1.501486	-2.106713	3.097643
C	3.377870	0.982875	-1.305419
C	2.724732	2.759809	0.151185
C	5.170348	2.503917	-0.324307
C	6.228977	1.576327	-0.895433
H	-3.419325	1.446444	-2.086202
H	-4.533755	0.203202	-1.509231
H	-4.982743	1.900267	-1.417667
H	-5.055771	0.064992	1.052620
H	-5.369374	1.790330	1.128003
H	-4.130620	1.083550	2.161802
H	-2.368945	3.095984	-0.495371
H	-3.940294	3.430270	0.210605
H	-2.612614	2.939578	1.252553
H	-0.700219	1.239703	1.063756
H	-1.437597	-2.822773	-1.345645
H	-0.766738	-0.804082	2.375119
H	1.931793	-3.846327	1.072563
H	1.797715	-0.234423	-2.074728
H	0.643253	2.964069	0.547622
H	-0.041238	-5.283037	-1.324488
H	0.772128	-4.044864	-2.263809
H	1.658274	-4.932669	-1.025793
H	0.979794	-1.506494	3.842726
H	1.768361	-3.058065	3.560243
H	2.436577	-1.593336	2.860725
H	4.131867	0.411430	-1.830690
H	2.977851	3.612110	0.771414
H	5.282266	3.497049	-0.770483
H	5.352822	2.647289	0.744394
H	6.152774	1.482543	-1.979632
H	6.166219	0.574786	-0.466530
H	7.223844	1.964299	-0.674976

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	1.217627
O2	C11	1.217925
N3	C9	1.365280
N3	N4	1.366595
N3	C5	1.495570
N4	C11	1.356980
N4	H36	1.009425
C5	C6	1.529211
C5	C8	1.527738
C5	C7	1.529763
C6	H27	1.090535
C6	H29	1.091524
C6	H28	1.088368
C7	H32	1.092085
C7	H31	1.091042
C7	H30	1.087545
C8	H34	1.090556
C8	H35	1.092021
C8	H33	1.090063
C9	C10	1.497154
C10	C13	1.392761
C10	C12	1.386085
C11	C14	1.486146
C12	H37	1.084025
C12	C15	1.394005
C13	H38	1.084443
C13	C16	1.387941
C14	C18	1.389958
C14	C19	1.395175
C15	C17	1.388981
C15	C21	1.499992
C16	C17	1.395684
C16	C22	1.499995
C17	H39	1.085153
C18	C23	1.387010
C18	H40	1.082780
C19	H41	1.083471
C19	C24	1.382812
C20	C25	1.506779
C20	C24	1.396129
C20	C23	1.392375
C21	H43	1.091333
C21	H44	1.089738
C21	H42	1.091933
C22	H46	1.091005
C22	H45	1.089759
C22	H47	1.092740
C23	H48	1.082114
C24	H49	1.084053
C25	H51	1.093606
C25	H50	1.094491
C25	C26	1.518981
C26	H52	1.090912
C26	H54	1.090360
C26	H53	1.091321

Solvation input


CPCM Dielectric	-0.04037444Eh
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	-1115.30280009	Eh
Nuclear Repulsion	2398.71132060	Eh
Electronic Energy	-3514.01412069	Eh
One Electron Energy	-6282.26753891	Eh
Two Electron Energy	2768.25341822	Eh
Potential Energy	-2225.48617902	Eh
Kinetic Energy	1110.18337893	Eh
Virial Ratio	2.00461133
Dispersion correction	-0.029110171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94318	-6.30882	2.63436
y	6.36957	-4.34702	2.02254
z	4.32166	-2.32568	1.99598
μ [Debye]			9.84909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.30280009	Eh
Final Single Point Energy	-1115.33191026
CPCM Dielectric	-0.04037444	Eh
Nuclear Repulsion	2398.7113206	Eh
Dispersion correction	-0.029110171	Eh

Report data

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