Tebufenozide_CONF7_water

Title:	Tebufenozide_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344400
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_CONF7_water
O	-3.408706	-1.578934	0.491044
O	-1.009578	0.512008	-2.012489
N	-2.453626	0.473794	0.296024
N	-1.252444	1.111010	0.150500
C	-3.717142	1.259857	0.149294
C	-4.488614	0.808239	-1.091379
C	-4.566515	1.114258	1.411788
C	-3.358577	2.733580	-0.018085
C	-2.408535	-0.880794	0.437859
C	-1.046527	-1.508142	0.489521
C	-0.526946	0.963352	-0.986616
C	-0.129788	-1.222740	1.497669
C	-0.718307	-2.405354	-0.517289
C	0.915240	1.288452	-0.846063
C	1.132250	-1.802944	1.483778
C	0.543524	-2.995804	-0.554059
C	1.453583	-2.678034	0.446696
C	1.402020	2.251950	0.035966
C	1.817727	0.508556	-1.565118
C	3.675955	1.605377	-0.475824
C	2.152539	-1.449993	2.524818
C	0.901627	-3.949374	-1.654769
C	2.766724	2.410235	0.208208
C	3.180002	0.660412	-1.371008
C	5.147428	1.704359	-0.200063
C	5.546713	0.822085	0.981010
H	-4.844522	-0.216872	-1.019106
H	-5.361565	1.448443	-1.224128
H	-3.872803	0.895619	-1.986834
H	-5.443036	1.758449	1.331905
H	-4.007825	1.423471	2.296339
H	-4.922354	0.098567	1.568884
H	-4.287245	3.299649	-0.092038
H	-2.801401	3.128654	0.831642
H	-2.787685	2.924374	-0.927111
H	-0.800148	1.401059	1.005097
H	-0.389862	-0.533852	2.293676
H	-1.436068	-2.628137	-1.298474
H	2.443099	-3.121690	0.420527
H	0.728340	2.899779	0.584205
H	1.456890	-0.242542	-2.255590
H	2.850636	-2.269100	2.695155
H	2.741652	-0.584040	2.211265
H	1.687303	-1.196403	3.476841
H	0.358508	-4.890686	-1.553160
H	0.649942	-3.538940	-2.633491
H	1.965879	-4.181436	-1.651614
H	3.131008	3.167781	0.891695
H	3.869234	0.028296	-1.917974
H	5.710232	1.403456	-1.085781
H	5.416908	2.740861	0.012261
H	6.616706	0.896693	1.177466
H	5.315172	-0.225815	0.785474
H	5.019596	1.117091	1.889467

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	1.220889
O2	C11	1.220271
N3	C9	1.362740
N3	C5	1.495292
N3	N4	1.367501
N4	H36	1.009473
N4	C11	1.356902
C5	C6	1.529182
C5	C7	1.528569
C5	C8	1.525924
C6	H28	1.090654
C6	H29	1.090274
C6	H27	1.087541
C7	H31	1.090953
C7	H30	1.090712
C7	H32	1.087625
C8	H35	1.090251
C8	H33	1.090104
C8	H34	1.090213
C9	C10	1.500433
C10	C12	1.392202
C10	C13	1.387942
C11	C14	1.485041
C12	H37	1.084358
C12	C15	1.389089
C13	C16	1.393629
C13	H38	1.084003
C14	C18	1.394008
C14	C19	1.392753
C15	C17	1.394481
C15	C21	1.499776
C16	C17	1.389495
C16	C22	1.499699
C17	H39	1.084738
C18	C23	1.384608
C18	H40	1.083556
C19	C24	1.384389
C19	H41	1.082175
C20	C24	1.392940
C20	C23	1.393699
C20	C25	1.500358
C21	H43	1.093272
C21	H44	1.089541
C21	H42	1.089629
C22	H46	1.090733
C22	H47	1.089264
C22	H45	1.091499
C23	H48	1.083390
C24	H49	1.083413
C25	H51	1.091805
C25	H50	1.091690
C25	C26	1.527341
C26	H54	1.090951
C26	H52	1.090434
C26	H53	1.090844

Solvation input


CPCM Dielectric	-0.05023895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.28788855	Eh
Nuclear Repulsion	2457.36337484	Eh
Electronic Energy	-3572.65126339	Eh
One Electron Energy	-6399.47241471	Eh
Two Electron Energy	2826.82115133	Eh
Potential Energy	-2225.50457377	Eh
Kinetic Energy	1110.21668522	Eh
Virial Ratio	2.00456776
Dispersion correction	-0.032659326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.16408	-5.31907	2.84501
y	4.61076	-2.52254	2.08822
z	6.01165	-4.21795	1.79370
μ [Debye]			10.06247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28788855	Eh
Final Single Point Energy	-1115.32054787
CPCM Dielectric	-0.05023895	Eh
Nuclear Repulsion	2457.36337484	Eh
Dispersion correction	-0.032659326	Eh

Report data

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