bitertanol_RS_CONF71_water

Title:	bitertanol_RS_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210380
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_RS_CONF71_water
O	3.060502	2.199559	1.005229
O	1.089749	0.489427	0.973464
N	2.184397	-1.141543	-0.251855
N	2.551701	-1.991739	0.711753
N	2.190442	-3.088681	-1.212483
C	4.540127	1.031145	-0.447664
C	3.369424	0.902620	0.552945
C	2.071829	0.275996	-0.005801
C	4.184074	1.939866	-1.626582
C	5.725274	1.640338	0.311384
C	4.991097	-0.329850	-0.986173
C	-0.233656	0.385586	0.672665
C	1.969847	-1.811695	-1.387773
C	-0.751160	0.215016	-0.604856
C	-1.100740	0.478008	1.757965
C	2.541176	-3.139507	0.088846
C	-3.010831	0.236773	0.287610
C	-2.126286	0.144396	-0.782933
C	-2.466133	0.407156	1.563119
C	-4.470725	0.156906	0.086917
C	-5.071723	0.709817	-1.045855
C	-5.286771	-0.474382	1.028107
C	-6.443977	0.632333	-1.231875
C	-6.659182	-0.549283	0.843685
C	-7.244353	0.003268	-0.287677
H	3.707370	0.270346	1.385985
H	1.804423	0.748500	-0.955347
H	3.920801	2.948756	-1.309145
H	5.040647	2.024369	-2.297646
H	3.357008	1.549613	-2.223296
H	6.007295	1.027111	1.170621
H	5.517390	2.646967	0.671405
H	6.595438	1.701093	-0.344512
H	4.304124	-0.750914	-1.719655
H	5.138278	-1.063555	-0.191376
H	5.947723	-0.214259	-1.498621
H	2.458736	2.130866	1.753046
H	1.673860	-1.334872	-2.309175
H	-0.123739	0.141741	-1.481367
H	-0.699661	0.619447	2.753389
H	2.794266	-4.058094	0.593923
H	-2.502430	-0.005932	-1.786743
H	-3.117367	0.505535	2.422175
H	-4.466624	1.224113	-1.782001
H	-4.845759	-0.929873	1.906016
H	-6.890045	1.072946	-2.113915
H	-7.271369	-1.048846	1.583056
H	-8.315020	-0.055509	-0.432075

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	1.407851
O1	H37	0.962326
O2	C8	1.403208
O2	C12	1.361126
N3	C8	1.443132
N3	N4	1.336520
N3	C13	1.336205
N4	C16	1.305946
N5	C16	1.348723
N5	C13	1.307701
C6	C7	1.545407
C6	C10	1.533572
C6	C11	1.531559
C6	C9	1.530489
C7	C8	1.545512
C7	H26	1.099060
C8	H27	1.093802
C9	H30	1.091972
C9	H29	1.091414
C9	H28	1.089926
C10	H31	1.092644
C10	H33	1.091364
C10	H32	1.089097
C11	H35	1.091644
C11	H36	1.091374
C11	H34	1.089597
C12	C15	1.392211
C12	C14	1.388872
C13	H38	1.078865
C14	C18	1.388406
C14	H39	1.080416
C15	C19	1.381044
C15	H40	1.082469
C16	H41	1.078406
C17	C20	1.475787
C17	C19	1.397372
C17	C18	1.391767
C18	H42	1.082459
C19	H43	1.082479
C20	C22	1.396529
C20	C21	1.396453
C21	C23	1.386971
C21	H44	1.082846
C22	C24	1.386771
C22	H45	1.082907
C23	C25	1.388465
C23	H46	1.082179
C24	C25	1.388423
C24	H47	1.082130
C25	H48	1.081958

Solvation input


CPCM Dielectric	-0.03654039Eh
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	-1090.77477573	Eh
Nuclear Repulsion	2131.32563583	Eh
Electronic Energy	-3222.10041156	Eh
One Electron Energy	-5715.24971402	Eh
Two Electron Energy	2493.14930246	Eh
Potential Energy	-2176.79223160	Eh
Kinetic Energy	1086.01745587	Eh
Virial Ratio	2.00438052
Dispersion correction	-0.024159111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03892	-19.34011	-0.30118
y	8.62924	-7.87021	0.75903
z	-5.81446	5.28215	-0.53231
μ [Debye]			2.47769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77477573	Eh
Final Single Point Energy	-1090.79893484
CPCM Dielectric	-0.03654039	Eh
Nuclear Repulsion	2131.32563583	Eh
Dispersion correction	-0.024159111	Eh

Report data

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