bitertanol_RR_CONF48_water

Title:	bitertanol_RR_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210545
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_CONF48_water
O	-4.591311	0.492889	-0.075391
O	-1.261434	-0.668621	-0.587759
N	-2.187172	1.455817	-0.748895
N	-2.109665	2.630853	-0.118531
N	-2.293888	2.935863	-2.332654
C	-3.863529	-1.536528	0.960077
C	-3.584947	-0.488608	-0.139833
C	-2.202244	0.196490	-0.026888
C	-5.185674	-2.229557	0.615503
C	-2.770052	-2.605863	1.014266
C	-3.989241	-0.883672	2.338414
C	0.064842	-0.513959	-0.321394
C	-2.303481	1.652946	-2.064311
C	0.893456	-1.520044	-0.810160
C	0.615378	0.551380	0.379946
C	-2.175119	3.483197	-1.107477
C	2.837387	-0.385962	0.082969
C	2.258696	-1.453612	-0.607296
C	1.989412	0.603601	0.571574
C	4.297536	-0.301692	0.280038
C	5.049102	-1.438879	0.581295
C	4.960212	0.922119	0.167100
C	6.421168	-1.353694	0.767587
C	6.332035	1.007090	0.352481
C	7.068624	-0.130534	0.654506
H	-3.606004	-1.003610	-1.110689
H	-1.972336	0.448591	1.012391
H	-5.402854	-3.009822	1.347158
H	-6.027118	-1.537416	0.614928
H	-5.142233	-2.706325	-0.366604
H	-3.080612	-3.400112	1.695685
H	-1.817999	-2.227794	1.387664
H	-2.593722	-3.064910	0.040077
H	-4.806809	-0.164633	2.384142
H	-3.074897	-0.373110	2.647914
H	-4.189291	-1.649052	3.090614
H	-4.744177	0.848854	-0.955924
H	-2.382782	0.853680	-2.784507
H	0.464713	-2.350238	-1.356835
H	0.012814	1.353439	0.782535
H	-2.130095	4.547236	-0.938126
H	2.882487	-2.239452	-1.013973
H	2.396158	1.437599	1.129333
H	4.557313	-2.397445	0.692013
H	4.403258	1.814682	-0.089560
H	6.984482	-2.245319	1.009955
H	6.826800	1.964231	0.251565
H	8.138754	-0.064399	0.799726

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	1.407216
O1	H37	0.961986
O2	C8	1.395750
O2	C12	1.361572
N3	C8	1.451698
N3	N4	1.335693
N3	C13	1.335180
N4	C16	1.307206
N5	C16	1.347123
N5	C13	1.310716
C6	C7	1.544521
C6	C9	1.532021
C6	C10	1.530394
C6	C11	1.530306
C7	C8	1.547250
C7	H26	1.099196
C8	H27	1.093853
C9	H30	1.092579
C9	H28	1.091467
C9	H29	1.089535
C10	H31	1.091609
C10	H33	1.091266
C10	H32	1.090306
C11	H35	1.092011
C11	H36	1.091619
C11	H34	1.089736
C12	C14	1.392013
C12	C15	1.389214
C13	H38	1.078794
C14	C18	1.381828
C14	H39	1.082542
C15	C19	1.388315
C15	H40	1.080953
C16	H41	1.078372
C17	C20	1.475796
C17	C18	1.396863
C17	C19	1.391773
C18	H42	1.082611
C19	H43	1.082631
C20	C22	1.396284
C20	C21	1.395995
C21	C23	1.387273
C21	H44	1.083034
C22	C24	1.386897
C22	H45	1.082932
C23	C25	1.388563
C23	H46	1.082155
C24	C25	1.388514
C24	H47	1.082172
C25	H48	1.081962

Solvation input


CPCM Dielectric	-0.03472146Eh
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	-1090.77405201	Eh
Nuclear Repulsion	2135.03769792	Eh
Electronic Energy	-3225.81174992	Eh
One Electron Energy	-5722.67344126	Eh
Two Electron Energy	2496.86169134	Eh
Potential Energy	-2176.79084024	Eh
Kinetic Energy	1086.01678823	Eh
Virial Ratio	2.00438047
Dispersion correction	-0.024251922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.56661	13.65903	0.09242
y	-14.38947	12.95591	-1.43356
z	9.65716	-9.75970	-0.10253
μ [Debye]			3.66068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77405201	Eh
Final Single Point Energy	-1090.79830393
CPCM Dielectric	-0.03472146	Eh
Nuclear Repulsion	2135.03769792	Eh
Dispersion correction	-0.024251922	Eh

Report data

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