bitertanol_RR_CONF83_water

Title:	bitertanol_RR_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210520
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF83_water
O	-4.436771	0.758577	0.582055
O	-1.336376	-0.613995	-0.442401
N	-2.126400	1.569474	-0.532058
N	-2.179014	1.682838	-1.861395
N	-2.091824	3.707889	-0.896091
C	-3.916824	-1.643709	0.646438
C	-3.660201	-0.261890	-0.008432
C	-2.231468	0.282339	0.127909
C	-3.370803	-2.779370	-0.224277
C	-3.319342	-1.728273	2.050770
C	-5.435910	-1.837762	0.740358
C	0.002235	-0.485749	-0.230034
C	-2.083059	2.779171	0.026367
C	0.800614	-1.416448	-0.889048
C	0.592801	0.475690	0.579932
C	-2.149317	2.978593	-2.027671
C	2.792237	-0.408896	0.049381
C	2.173985	-1.377011	-0.745750
C	1.974900	0.505205	0.707466
C	4.260896	-0.350694	0.177805
C	4.924634	0.877293	0.209643
C	5.020668	-1.518985	0.262968
C	6.305621	0.935453	0.323376
C	6.401875	-1.460782	0.376314
C	7.050506	-0.233421	0.406826
H	-3.890778	-0.348823	-1.079482
H	-2.017349	0.464641	1.187143
H	-2.284592	-2.804517	-0.266849
H	-3.699685	-3.740027	0.175499
H	-3.744141	-2.710096	-1.248598
H	-3.646062	-0.901659	2.684676
H	-2.227483	-1.735046	2.039637
H	-3.633449	-2.652915	2.538263
H	-5.905512	-1.154396	1.448598
H	-5.658519	-2.849905	1.082203
H	-5.924350	-1.713401	-0.230110
H	-5.334561	0.693512	0.243974
H	-2.047322	2.935945	1.092986
H	0.340632	-2.164836	-1.521791
H	0.016642	1.207343	1.128121
H	-2.164408	3.419725	-3.011698
H	2.773335	-2.100426	-1.283675
H	2.412560	1.256592	1.352149
H	4.359835	1.797249	0.123066
H	4.528714	-2.483843	0.259216
H	6.800784	1.897586	0.337110
H	6.971630	-2.377973	0.448299
H	8.127944	-0.188177	0.493921

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	C7	1.411768
O1	H37	0.961540
O2	C8	1.389193
O2	C12	1.361406
N3	C8	1.450280
N3	N4	1.335199
N3	C13	1.333073
N4	C16	1.306718
N5	C16	1.347461
N5	C13	1.309016
C6	C7	1.550527
C6	C11	1.534308
C6	C9	1.531669
C6	C10	1.528491
C7	C8	1.534944
C7	H26	1.099032
C8	H27	1.095928
C9	H30	1.092435
C9	H29	1.091259
C9	H28	1.087336
C10	H32	1.091937
C10	H31	1.091730
C10	H33	1.091456
C11	H36	1.093548
C11	H35	1.091259
C11	H34	1.090467
C12	C14	1.392088
C12	C15	1.388949
C13	H38	1.078671
C14	C18	1.381390
C14	H39	1.082604
C15	C19	1.388284
C15	H40	1.080642
C16	H41	1.078487
C17	C20	1.475412
C17	C18	1.397038
C17	C19	1.391652
C18	H42	1.082549
C19	H43	1.082472
C20	C21	1.396250
C20	C22	1.396213
C21	C23	1.386882
C21	H44	1.082965
C22	C24	1.387072
C22	H45	1.083044
C23	C25	1.388555
C23	H46	1.082162
C24	C25	1.388549
C24	H47	1.082147
C25	H48	1.081899

Solvation input


CPCM Dielectric	-0.03725853Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1090.77464375	Eh
Nuclear Repulsion	2138.62997805	Eh
Electronic Energy	-3229.40462180	Eh
One Electron Energy	-5730.40514847	Eh
Two Electron Energy	2501.00052667	Eh
Potential Energy	-2176.80540287	Eh
Kinetic Energy	1086.03075912	Eh
Virial Ratio	2.00436809
Dispersion correction	-0.024048188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.72064	14.16649	-0.55415
y	-15.42070	14.15824	-1.26246
z	7.80505	-6.76100	1.04405
μ [Debye]			4.39586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77464375	Eh
Final Single Point Energy	-1090.79869193
CPCM Dielectric	-0.03725853	Eh
Nuclear Repulsion	2138.62997805	Eh
Dispersion correction	-0.024048188	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License