bitertanol_RR_CONF61_octanol

Title:	bitertanol_RR_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438709
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_CONF61_octanol
O	-3.578929	-1.451017	-1.275763
O	-1.028511	-1.096044	-0.390205
N	-2.126465	0.956854	-0.269662
N	-2.495895	1.163836	-1.538968
N	-2.139539	3.112659	-0.504784
C	-4.570255	-0.701530	0.852131
C	-3.323496	-1.205454	0.080654
C	-2.035629	-0.383906	0.269281
C	-5.196667	0.565328	0.265164
C	-5.611672	-1.824089	0.780151
C	-4.217614	-0.462830	2.321589
C	0.283287	-0.794402	-0.207820
C	-1.916644	2.132374	0.333718
C	0.783379	0.060294	0.766315
C	1.165275	-1.435893	-1.074086
C	-2.490048	2.467936	-1.635628
C	3.050197	-0.365736	0.004962
C	2.153348	0.268156	0.859103
C	2.525796	-1.227799	-0.961230
C	4.504669	-0.141161	0.116436
C	5.402019	-1.202674	-0.014445
C	5.016467	1.135765	0.353750
C	6.769163	-0.993873	0.089210
C	6.383831	1.344679	0.456679
C	7.266134	0.280902	0.324882
H	-3.075940	-2.178359	0.522484
H	-1.826430	-0.280805	1.336687
H	-6.138877	0.774910	0.776076
H	-4.578522	1.454449	0.390916
H	-5.432144	0.460740	-0.795208
H	-6.506910	-1.551583	1.342103
H	-5.230273	-2.755883	1.205034
H	-5.919214	-2.029157	-0.245671
H	-3.699189	-1.318172	2.762517
H	-5.124753	-0.299866	2.906471
H	-3.591275	0.419603	2.469408
H	-3.551114	-0.614864	-1.761451
H	-1.619171	2.224948	1.366814
H	0.146876	0.558084	1.483957
H	0.775927	-2.097375	-1.837813
H	-2.747486	2.973480	-2.553022
H	2.520392	0.925841	1.637097
H	3.188086	-1.729594	-1.655681
H	5.029142	-2.206548	-0.177642
H	4.342614	1.979876	0.436609
H	7.447494	-1.832006	-0.006945
H	6.760878	2.344245	0.631403
H	8.333114	0.444032	0.404654

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	1.401932
O1	H37	0.967377
O2	C12	1.358332
O2	C8	1.398695
N3	C13	1.337886
N3	N4	1.338080
N3	C8	1.447877
N4	C16	1.307690
N5	C16	1.348085
N5	C13	1.309094
C6	C10	1.532928
C6	C11	1.529915
C6	C7	1.550330
C6	C9	1.530311
C7	C8	1.539195
C7	H26	1.096833
C8	H27	1.092588
C9	H29	1.090162
C9	H28	1.092115
C9	H30	1.091227
C10	H31	1.091559
C10	H32	1.092809
C10	H33	1.090388
C11	H35	1.091579
C11	H34	1.093065
C11	H36	1.092172
C12	C15	1.392778
C12	C14	1.389077
C13	H38	1.079049
C14	C18	1.388752
C14	H39	1.080713
C15	C19	1.380962
C15	H40	1.082788
C16	H41	1.078638
C17	C20	1.475923
C17	C19	1.397024
C17	C18	1.391299
C18	H42	1.082841
C19	H43	1.082907
C20	C22	1.395993
C20	C21	1.396129
C21	C23	1.386876
C21	H44	1.083251
C22	C24	1.387056
C22	H45	1.083267
C23	H46	1.082518
C23	C25	1.388371
C24	H47	1.082509
C24	C25	1.388327
C25	H48	1.082322

Solvation input


CPCM Dielectric	-0.03231032Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78514284	Eh
Nuclear Repulsion	2138.66354580	Eh
Electronic Energy	-3229.44868864	Eh
One Electron Energy	-5729.87693521	Eh
Two Electron Energy	2500.42824657	Eh
Potential Energy	-2176.78600122	Eh
Kinetic Energy	1086.00085839	Eh
Virial Ratio	2.00440541
Dispersion correction	-0.024607780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.48780	19.61649	0.12870
y	-3.96918	4.09897	0.12979
z	9.97704	-8.30851	1.66853
μ [Debye]			4.26644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78514284	Eh
Final Single Point Energy	-1090.80975062
CPCM Dielectric	-0.03231032	Eh
Nuclear Repulsion	2138.6635458	Eh
Dispersion correction	-0.024607780	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License