bitertanol_RR_CONF58_water

Title:	bitertanol_RR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210534
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_CONF58_water
O	-3.566298	-0.752440	-1.792498
O	-1.058892	-0.995886	-0.755753
N	-2.034750	0.922474	0.150734
N	-2.294375	1.664668	-0.933708
N	-1.936184	2.977602	0.846125
C	-4.640939	-0.819585	0.426424
C	-3.384562	-1.089483	-0.438936
C	-2.061659	-0.522798	0.103209
C	-4.368592	-1.207966	1.880807
C	-5.141570	0.625908	0.369611
C	-5.752048	-1.726506	-0.114497
C	0.256572	-0.776801	-0.474452
C	-1.826323	1.722082	1.200492
C	0.753521	-0.401291	0.767060
C	1.135346	-0.978022	-1.534902
C	-2.226610	2.883935	-0.466545
C	3.014617	-0.408864	-0.118609
C	2.119811	-0.215780	0.930047
C	2.493701	-0.803902	-1.352946
C	4.464828	-0.204413	0.062648
C	5.386250	-1.072086	-0.527082
C	4.948309	0.863086	0.821428
C	6.749758	-0.877888	-0.363638
C	6.312146	1.058125	0.983641
C	7.218755	0.188752	0.391715
H	-3.233499	-2.175108	-0.416288
H	-1.912519	-0.873161	1.127499
H	-3.945902	-2.212326	1.961965
H	-3.690194	-0.516703	2.385050
H	-5.299485	-1.201217	2.450197
H	-5.313196	0.968275	-0.652048
H	-4.478909	1.336622	0.863289
H	-6.100343	0.693535	0.886932
H	-6.016099	-1.479172	-1.142970
H	-6.654545	-1.620399	0.489902
H	-5.461528	-2.779195	-0.087487
H	-3.500100	0.207794	-1.887430
H	-1.607945	1.356886	2.191906
H	0.115704	-0.274520	1.630319
H	0.747167	-1.266805	-2.503265
H	-2.388506	3.742280	-1.098734
H	2.486462	0.065270	1.909096
H	3.155080	-0.952166	-2.197144
H	5.035512	-1.919041	-1.103812
H	4.254460	1.562215	1.271679
H	7.447275	-1.566604	-0.822136
H	6.666933	1.897949	1.566673
H	8.282476	0.341396	0.517615

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	1.406683
O1	H37	0.967183
O2	C8	1.402558
O2	C12	1.362928
N3	C8	1.446304
N3	N4	1.339504
N3	C13	1.335967
N4	C16	1.307458
N5	C16	1.347673
N5	C13	1.309189
C6	C7	1.549250
C6	C11	1.532862
C6	C10	1.530787
C6	C9	1.529785
C7	C8	1.537896
C7	H26	1.096319
C8	H27	1.092779
C9	H28	1.092700
C9	H29	1.091938
C9	H30	1.091243
C10	H33	1.091531
C10	H31	1.091081
C10	H32	1.089932
C11	H36	1.092376
C11	H35	1.091356
C11	H34	1.090254
C12	C15	1.391865
C12	C14	1.388999
C13	H38	1.078869
C14	C18	1.388426
C14	H39	1.080786
C15	C19	1.381504
C15	H40	1.082500
C16	H41	1.078253
C17	C20	1.475726
C17	C19	1.396781
C17	C18	1.391991
C18	H42	1.082571
C19	H43	1.082624
C20	C21	1.396301
C20	C22	1.396086
C21	C23	1.386932
C21	H44	1.083036
C22	C24	1.387229
C22	H45	1.083021
C23	C25	1.388610
C23	H46	1.082165
C24	C25	1.388570
C24	H47	1.082176
C25	H48	1.081967

Solvation input


CPCM Dielectric	-0.03873994Eh
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	-1090.77584828	Eh
Nuclear Repulsion	2145.02323898	Eh
Electronic Energy	-3235.79908726	Eh
One Electron Energy	-5742.76422863	Eh
Two Electron Energy	2506.96514136	Eh
Potential Energy	-2176.78402493	Eh
Kinetic Energy	1086.00817665	Eh
Virial Ratio	2.00439009
Dispersion correction	-0.024764477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33480	20.33542	0.00062
y	-6.12263	5.59088	-0.53175
z	6.97215	-5.25906	1.71309
μ [Debye]			4.55927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77584828	Eh
Final Single Point Energy	-1090.80061276
CPCM Dielectric	-0.03873994	Eh
Nuclear Repulsion	2145.02323898	Eh
Dispersion correction	-0.024764477	Eh

Report data

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