bitertanol_RS_CONF38_water

Title:	bitertanol_RS_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210407
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF38_water
O	2.989328	2.448297	0.567797
O	1.053784	0.682995	0.927108
N	2.183796	-1.088155	-0.056104
N	2.099438	-1.769370	-1.203761
N	2.493644	-3.160081	0.510840
C	4.595011	0.858773	-0.397071
C	3.320419	1.083288	0.457122
C	2.044357	0.351314	-0.007124
C	5.153077	-0.559639	-0.232281
C	4.344594	1.131549	-1.881835
C	5.668109	1.826800	0.118172
C	-0.262849	0.510118	0.627977
C	2.418934	-1.929687	0.954672
C	-0.748915	-0.002936	-0.568170
C	-1.155572	0.894274	1.625377
C	2.295922	-3.001966	-0.813889
C	-3.029837	0.259773	0.229042
C	-2.120094	-0.120733	-0.753311
C	-2.516447	0.771595	1.423487
C	-4.484714	0.124519	0.021055
C	-5.369029	1.091206	0.504605
C	-5.011826	-0.974228	-0.660819
C	-6.736728	0.962837	0.313043
C	-6.379494	-1.102119	-0.853318
C	-7.248433	-0.134463	-0.366846
H	3.543973	0.748394	1.476996
H	1.772155	0.671121	-1.017758
H	4.588563	-1.315018	-0.776375
H	6.168901	-0.595486	-0.629908
H	5.208453	-0.856486	0.817205
H	3.954242	2.135013	-2.072153
H	3.651915	0.415024	-2.326402
H	5.280951	1.053169	-2.436811
H	6.607374	1.646120	-0.406829
H	5.857483	1.682734	1.184595
H	5.407630	2.873234	-0.036209
H	2.941274	2.834656	-0.314202
H	2.521484	-1.617501	1.981843
H	-0.095353	-0.316072	-1.370077
H	-0.777005	1.285531	2.561035
H	2.290592	-3.823258	-1.512692
H	-2.476077	-0.506165	-1.700297
H	-3.187579	1.062790	2.221471
H	-4.986147	1.963570	1.019729
H	-4.350669	-1.749606	-1.027469
H	-7.403798	1.726899	0.690408
H	-6.767023	-1.965997	-1.377490
H	-8.315392	-0.235014	-0.515685

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	1.408943
O1	H37	0.964108
O2	C8	1.401441
O2	C12	1.361208
N3	C8	1.447036
N3	N4	1.337268
N3	C13	1.336089
N4	C16	1.307631
N5	C16	1.348704
N5	C13	1.310129
C6	C7	1.550689
C6	C11	1.534305
C6	C9	1.533129
C6	C10	1.530242
C7	C8	1.542610
C7	H26	1.096482
C8	H27	1.094418
C9	H30	1.092065
C9	H29	1.091463
C9	H28	1.088720
C10	H31	1.093406
C10	H33	1.091286
C10	H32	1.091262
C11	H35	1.092646
C11	H34	1.091096
C11	H36	1.089361
C12	C15	1.392601
C12	C14	1.389335
C13	H38	1.078451
C14	C18	1.388627
C14	H39	1.080857
C15	C19	1.381228
C15	H40	1.082521
C16	H41	1.078367
C17	C20	1.475879
C17	C19	1.397222
C17	C18	1.391918
C18	H42	1.082619
C19	H43	1.082585
C20	C21	1.396538
C20	C22	1.396440
C21	C23	1.387002
C21	H44	1.083038
C22	C24	1.387057
C22	H45	1.082946
C23	C25	1.388581
C23	H46	1.082210
C24	C25	1.388549
C24	H47	1.082229
C25	H48	1.081973

Solvation input


CPCM Dielectric	-0.03693357Eh
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	-1090.77335529	Eh
Nuclear Repulsion	2133.70634426	Eh
Electronic Energy	-3224.47969955	Eh
One Electron Energy	-5720.13128165	Eh
Two Electron Energy	2495.65158210	Eh
Potential Energy	-2176.77030397	Eh
Kinetic Energy	1085.99694868	Eh
Virial Ratio	2.00439818
Dispersion correction	-0.024478810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.31245	-19.84415	0.46830
y	6.85169	-5.98752	0.86417
z	-5.50545	4.81002	-0.69543
μ [Debye]			3.06043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77335529	Eh
CPCM Dielectric	-0.03693357	Eh
Nuclear Repulsion	2133.70634426	Eh
Dispersion correction	-0.024478810	Eh

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