Tebufenozide_CONF43_gas

Title:	Tebufenozide_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344462
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_CONF43_gas
O	-3.574777	-1.529969	-0.372331
O	-0.767666	1.272547	-1.826059
N	-2.411577	0.346149	0.190260
N	-1.144848	0.826282	0.361627
C	-3.565529	1.290658	0.163713
C	-3.071434	2.690362	0.522781
C	-4.190949	1.335012	-1.231731
C	-4.595904	0.861285	1.211521
C	-2.530182	-0.991426	-0.096472
C	-1.249023	-1.770437	0.006201
C	-0.344260	1.142423	-0.700854
C	-0.494737	-2.030415	-1.124493
C	-0.843166	-2.258917	1.243886
C	1.089200	1.326113	-0.344760
C	0.688362	-2.759447	-1.029689
C	0.322886	-3.003662	1.360300
C	1.080719	-3.234584	0.214148
C	1.820672	2.322660	-0.976635
C	1.734913	0.482444	0.556430
C	3.816662	1.672140	0.223592
C	1.518845	-3.000693	-2.255006
C	0.752038	-3.564828	2.684693
C	3.163065	2.501345	-0.682979
C	3.079728	0.655152	0.827346
C	5.280912	1.814219	0.554408
C	5.952134	3.088978	0.069078
H	-3.933203	3.357700	0.547930
H	-2.603222	2.731088	1.506984
H	-2.373859	3.087763	-0.213222
H	-3.442886	1.601090	-1.976829
H	-4.979585	2.089143	-1.253476
H	-4.634463	0.382647	-1.510244
H	-4.153284	0.842863	2.209226
H	-5.419543	1.576394	1.229634
H	-5.012920	-0.119651	1.000135
H	-0.752465	0.780148	1.288029
H	-0.812427	-1.642569	-2.084948
H	-1.446311	-2.066047	2.124674
H	2.001194	-3.802727	0.296152
H	1.334007	2.964141	-1.699503
H	1.205782	-0.343669	1.016368
H	0.942308	-3.509216	-3.028611
H	1.869860	-2.059331	-2.679739
H	2.392655	-3.612934	-2.036655
H	1.834162	-3.520911	2.808822
H	0.298846	-3.027625	3.517211
H	0.459037	-4.612216	2.777650
H	3.701632	3.298813	-1.177134
H	3.570374	-0.019442	1.519422
H	5.397667	1.737101	1.638775
H	5.812780	0.950171	0.143933
H	5.967915	3.153932	-1.019111
H	6.986806	3.123726	0.408006
H	5.450181	3.978282	0.451541

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	1.207189
O2	C11	1.209252
N3	N4	1.365466
N3	C9	1.373095
N3	C5	1.491445
N4	C11	1.367389
N4	H36	1.007131
C5	C6	1.527164
C5	C8	1.530992
C5	C7	1.529831
C6	H27	1.090238
C6	H28	1.090659
C6	H29	1.089146
C7	H30	1.088837
C7	H31	1.091390
C7	H32	1.086864
C8	H34	1.090913
C8	H33	1.091635
C8	H35	1.086656
C9	C10	1.502920
C10	C12	1.383837
C10	C13	1.391114
C11	C14	1.488406
C12	H37	1.083432
C12	C15	1.392910
C13	H38	1.084790
C13	C16	1.388479
C14	C18	1.388317
C14	C19	1.393150
C15	C21	1.499768
C15	C17	1.388103
C16	C22	1.501031
C16	C17	1.393306
C17	H39	1.084797
C18	C23	1.385706
C18	H40	1.082072
C19	H41	1.083506
C19	C24	1.382661
C20	C25	1.507864
C20	C23	1.391632
C20	C24	1.393505
C21	H43	1.090767
C21	H44	1.089064
C21	H42	1.090621
C22	H47	1.091564
C22	H45	1.090105
C22	H46	1.089521
C23	H48	1.081757
C24	H49	1.083873
C25	H51	1.094510
C25	C26	1.520228
C25	H50	1.093358
C26	H54	1.090457
C26	H53	1.089324
C26	H52	1.090240

Total SCF energy

	Value	Units
Total Energy	-1115.27174646	Eh
Nuclear Repulsion	2413.11240454	Eh
Electronic Energy	-3528.38415100	Eh
One Electron Energy	-6310.01160400	Eh
Two Electron Energy	2781.62745299	Eh
Potential Energy	-2225.53617782	Eh
Kinetic Energy	1110.26443136	Eh
Virial Ratio	2.00451002
Dispersion correction	-0.030705733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.71634	-6.80574	1.91060
y	6.68330	-6.15552	0.52778
z	5.95643	-4.59304	1.36338
μ [Debye]			6.11499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27174646	Eh
Final Single Point Energy	-1115.3024522
Nuclear Repulsion	2413.11240454	Eh
Dispersion correction	-0.030705733	Eh

Report data

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