bitertanol_RR_CONF5_water

Title:	bitertanol_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438688
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF5_water
O	-3.563610	-1.295957	-1.401892
O	-1.058596	-1.143515	-0.376071
N	-2.059723	0.955249	-0.219256
N	-2.037676	1.993375	0.624808
N	-2.142903	2.708560	-1.496741
C	-4.649972	-0.623368	0.632793
C	-3.363776	-1.174635	-0.014989
C	-2.063367	-0.406709	0.271250
C	-4.419396	-0.386061	2.126014
C	-5.168134	0.663420	-0.015601
C	-5.726606	-1.704351	0.477337
C	0.257713	-0.849574	-0.186141
C	-2.122885	1.397764	-1.478877
C	1.144167	-1.523953	-1.020841
C	0.746259	0.037939	0.763732
C	-2.096423	3.017648	-0.185429
C	3.021065	-0.416946	0.036291
C	2.503733	-1.310168	-0.905482
C	2.116121	0.243175	0.863475
C	4.473960	-0.177482	0.139885
C	5.078547	0.061722	1.375735
C	5.279816	-0.181394	-1.000912
C	6.443242	0.292395	1.467094
C	6.644805	0.045754	-0.909366
C	7.233135	0.285078	0.325189
H	-3.191977	-2.161669	0.439196
H	-1.893541	-0.349239	1.348580
H	-5.366009	-0.151553	2.615936
H	-4.008765	-1.269954	2.619949
H	-3.747024	0.450967	2.319783
H	-6.148022	0.904085	0.401984
H	-5.295227	0.562505	-1.093462
H	-4.532400	1.527354	0.174936
H	-5.418645	-2.647269	0.935169
H	-5.961750	-1.901824	-0.568601
H	-6.650215	-1.389224	0.965907
H	-2.909442	-1.907089	-1.756776
H	-2.137167	0.754397	-2.342153
H	0.763470	-2.223547	-1.753942
H	0.094679	0.588687	1.427476
H	-2.097502	4.030852	0.184063
H	3.171415	-1.862531	-1.554218
H	2.472031	0.957632	1.594697
H	4.482816	0.050109	2.279966
H	4.836027	-0.344260	-1.975074
H	6.891535	0.471107	2.435670
H	7.248263	0.044181	-1.807689
H	8.297773	0.464237	0.396471

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	1.406468
O1	H37	0.962996
O2	C12	1.362037
O2	C8	1.404091
N3	N4	1.338146
N3	C13	1.336583
N3	C8	1.447598
N4	C16	1.307314
N5	C16	1.348049
N5	C13	1.311071
C6	C11	1.533568
C6	C9	1.529441
C6	C7	1.542017
C6	C10	1.531251
C7	H26	1.100016
C7	C8	1.537110
C8	H27	1.092146
C9	H28	1.091372
C9	H29	1.092637
C9	H30	1.090984
C10	H33	1.089424
C10	H31	1.092006
C10	H32	1.090010
C11	H36	1.091357
C11	H34	1.092495
C11	H35	1.090080
C12	C15	1.388746
C12	C14	1.391873
C13	H38	1.076741
C14	C18	1.381098
C14	H39	1.082497
C15	C19	1.388738
C15	H40	1.080942
C16	H41	1.078475
C17	C18	1.397288
C17	C20	1.476136
C17	C19	1.392450
C18	H42	1.082480
C19	H43	1.082500
C20	C22	1.396724
C20	C21	1.396449
C21	H44	1.082896
C21	C23	1.387065
C22	H45	1.082805
C22	C24	1.386785
C23	H46	1.082148
C23	C25	1.388500
C24	C25	1.388357
C24	H47	1.082196
C25	H48	1.081958

Solvation input


CPCM Dielectric	-0.03238415Eh
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	-1090.77643779	Eh
Nuclear Repulsion	2142.67014668	Eh
Electronic Energy	-3233.44658446	Eh
One Electron Energy	-5738.12207136	Eh
Two Electron Energy	2504.67548690	Eh
Potential Energy	-2176.78296977	Eh
Kinetic Energy	1086.00653198	Eh
Virial Ratio	2.00439215
Dispersion correction	-0.024717774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.99571	20.25056	0.25484
y	-5.21521	3.60773	-1.60748
z	7.01133	-6.31070	0.70063
μ [Debye]			4.50394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77643779	Eh
Final Single Point Energy	-1090.80115556
CPCM Dielectric	-0.03238415	Eh
Nuclear Repulsion	2142.67014668	Eh
Dispersion correction	-0.024717774	Eh

Report data

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