bitertanol_RS_CONF46_water

Title:	bitertanol_RS_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210398
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_CONF46_water
O	2.947321	2.389710	0.573991
O	1.060675	0.607013	0.942411
N	2.230218	-1.170753	0.010401
N	2.049194	-1.919982	-1.082664
N	2.697162	-3.193221	0.645751
C	4.521110	0.899387	-0.573235
C	3.313885	1.042794	0.390575
C	2.039094	0.263403	-0.000881
C	5.107524	-0.516173	-0.564900
C	4.149452	1.278148	-2.008883
C	5.619368	1.846507	-0.073829
C	-0.260275	0.471895	0.642561
C	2.616644	-1.943636	1.029420
C	-0.758446	-0.129231	-0.506814
C	-1.145000	0.985254	1.587665
C	2.343983	-3.119040	-0.653358
C	-3.033652	0.299719	0.233919
C	-2.131147	-0.206000	-0.697577
C	-2.508471	0.898290	1.382177
C	-4.490033	0.197125	0.018026
C	-5.032622	0.297497	-1.265152
C	-5.360999	-0.011610	1.089593
C	-6.399554	0.186837	-1.470998
C	-6.728589	-0.118387	0.884337
C	-7.254484	-0.021821	-0.396989
H	3.635804	0.688338	1.377038
H	1.727961	0.528182	-1.015283
H	4.491045	-1.244964	-1.088716
H	6.071178	-0.508314	-1.077552
H	5.287418	-0.877711	0.449798
H	3.422859	0.592756	-2.448884
H	5.037193	1.248403	-2.642615
H	3.745809	2.290684	-2.092102
H	5.334740	2.896149	-0.136853
H	6.519250	1.717142	-0.677098
H	5.888666	1.634221	0.963492
H	2.797383	2.799014	-0.285734
H	2.820926	-1.569311	2.019922
H	-0.113518	-0.562369	-1.258040
H	-0.758154	1.463992	2.478163
H	2.298040	-3.979001	-1.302347
H	-2.494415	-0.699680	-1.589817
H	-3.171177	1.326193	2.123475
H	-4.383840	0.480826	-2.112597
H	-4.968638	-0.113070	2.093789
H	-6.797573	0.271658	-2.473713
H	-7.384265	-0.286686	1.728638
H	-8.321012	-0.108362	-0.557246

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	1.407904
O1	H37	0.963918
O2	C8	1.401846
O2	C12	1.361277
N3	C8	1.446879
N3	N4	1.337499
N3	C13	1.336066
N4	C16	1.307266
N5	C16	1.348304
N5	C13	1.309636
C6	C7	1.551415
C6	C11	1.533823
C6	C9	1.532241
C6	C10	1.530580
C7	C8	1.544597
C7	H26	1.096531
C8	H27	1.093583
C9	H30	1.092101
C9	H29	1.091560
C9	H28	1.088837
C10	H33	1.093198
C10	H31	1.091467
C10	H32	1.091139
C11	H36	1.092530
C11	H35	1.091080
C11	H34	1.089373
C12	C15	1.392658
C12	C14	1.389457
C13	H38	1.078399
C14	C18	1.388017
C14	H39	1.080686
C15	C19	1.381608
C15	H40	1.082509
C16	H41	1.078346
C17	C20	1.475866
C17	C19	1.397354
C17	C18	1.392103
C18	H42	1.082486
C19	H43	1.082498
C20	C21	1.396790
C20	C22	1.396570
C21	C23	1.386766
C21	H44	1.082908
C22	C24	1.387023
C22	H45	1.082890
C23	C25	1.388502
C23	H46	1.082151
C24	C25	1.388412
C24	H47	1.082164
C25	H48	1.081967

Solvation input


CPCM Dielectric	-0.03738238Eh
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	-1090.77321004	Eh
Nuclear Repulsion	2130.62359576	Eh
Electronic Energy	-3221.39680580	Eh
One Electron Energy	-5713.93394522	Eh
Two Electron Energy	2492.53713942	Eh
Potential Energy	-2176.77573983	Eh
Kinetic Energy	1086.00252979	Eh
Virial Ratio	2.00439288
Dispersion correction	-0.024306442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.64421	-19.22081	0.42340
y	7.55411	-6.61929	0.93482
z	-6.99030	6.16570	-0.82460
μ [Debye]			3.34623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77321004	Eh
Final Single Point Energy	-1090.79751649
CPCM Dielectric	-0.03738238	Eh
Nuclear Repulsion	2130.62359576	Eh
Dispersion correction	-0.024306442	Eh

Report data

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