bitertanol_RR_CONF88_water

Title:	bitertanol_RR_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210515
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_CONF88_water
O	-4.456355	0.698438	0.585301
O	-1.338560	-0.527795	-0.561564
N	-2.156904	1.636405	-0.377107
N	-2.278685	1.905039	-1.678672
N	-2.131275	3.802611	-0.487722
C	-3.889532	-1.689680	0.543154
C	-3.651953	-0.274644	-0.045051
C	-2.232958	0.281195	0.130193
C	-3.265256	-2.775799	-0.336906
C	-3.356751	-1.808515	1.969992
C	-5.404656	-1.933389	0.558055
C	0.000455	-0.420057	-0.344739
C	-2.080891	2.771301	0.317015
C	0.592114	0.401488	0.606341
C	0.801119	-1.223480	-1.151805
C	-2.248932	3.211109	-1.692662
C	2.793381	-0.390955	-0.052934
C	1.973928	0.406887	0.740604
C	2.174213	-1.207334	-1.003312
C	4.261149	-0.378498	0.103644
C	5.100646	-0.546026	-0.999909
C	4.847230	-0.203854	1.359220
C	6.479592	-0.544235	-0.852411
C	6.226213	-0.197222	1.506248
C	7.049317	-0.369563	0.401505
H	-3.869701	-0.316429	-1.121390
H	-1.997303	0.343065	1.198285
H	-3.578250	-2.676170	-1.378677
H	-2.178155	-2.776697	-0.313095
H	-3.595014	-3.758635	0.005780
H	-2.266064	-1.784636	2.012533
H	-3.665826	-2.759254	2.408259
H	-3.737715	-1.015998	2.616008
H	-5.927083	-1.299756	1.275669
H	-5.611087	-2.966805	0.840839
H	-5.852633	-1.774809	-0.426679
H	-5.352305	0.619771	0.245085
H	-1.992600	2.801166	1.391578
H	0.018746	1.049758	1.253566
H	0.341719	-1.869200	-1.889150
H	-2.313649	3.766070	-2.614947
H	2.410171	1.071881	1.474575
H	2.768869	-1.859444	-1.630115
H	4.676296	-0.661756	-1.989183
H	4.223080	-0.092860	2.237019
H	7.110460	-0.671692	-1.722371
H	6.657745	-0.065931	2.489797
H	8.125079	-0.367922	0.516706

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	1.411132
O1	H37	0.961593
O2	C8	1.390302
O2	C12	1.360728
N3	C8	1.449045
N3	N4	1.334566
N3	C13	1.332506
N4	C16	1.306484
N5	C16	1.347441
N5	C13	1.309099
C6	C7	1.550728
C6	C11	1.534672
C6	C9	1.530974
C6	C10	1.527692
C7	C8	1.534019
C7	H26	1.098938
C8	H27	1.095528
C9	H28	1.092327
C9	H30	1.091852
C9	H29	1.087362
C10	H31	1.091777
C10	H32	1.091563
C10	H33	1.091125
C11	H36	1.093404
C11	H35	1.091114
C11	H34	1.090592
C12	C15	1.392087
C12	C14	1.389082
C13	H38	1.078598
C14	C18	1.388332
C14	H39	1.080697
C15	C19	1.381194
C15	H40	1.082442
C16	H41	1.078323
C17	C20	1.476149
C17	C19	1.397520
C17	C18	1.392034
C18	H42	1.082238
C19	H43	1.082472
C20	C21	1.396657
C20	C22	1.396590
C21	C23	1.386813
C21	H44	1.082649
C22	C24	1.386815
C22	H45	1.082781
C23	C25	1.388309
C23	H46	1.082160
C24	C25	1.388401
C24	H47	1.082047
C25	H48	1.081914

Solvation input


CPCM Dielectric	-0.03767344Eh
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	-1090.77472074	Eh
Nuclear Repulsion	2137.16790293	Eh
Electronic Energy	-3227.94262367	Eh
One Electron Energy	-5727.46387265	Eh
Two Electron Energy	2499.52124898	Eh
Potential Energy	-2176.81396846	Eh
Kinetic Energy	1086.03924771	Eh
Virial Ratio	2.00436031
Dispersion correction	-0.023956389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.36331	13.87293	-0.49039
y	-16.32867	14.87550	-1.45316
z	6.90364	-5.96028	0.94336
μ [Debye]			4.57671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77472074	Eh
Final Single Point Energy	-1090.79867713
CPCM Dielectric	-0.03767344	Eh
Nuclear Repulsion	2137.16790293	Eh
Dispersion correction	-0.023956389	Eh

Report data

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