bitertanol_RR_CONF22_octanol

Title:	bitertanol_RR_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438725
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_CONF22_octanol
O	-3.803468	-0.414903	-1.666533
O	-1.091097	-0.815868	-0.853232
N	-2.099811	1.094750	0.005187
N	-2.059727	1.802348	1.139139
N	-2.066461	3.167111	-0.632083
C	-4.525114	-1.092448	0.597582
C	-3.397924	-1.000295	-0.455682
C	-2.081062	-0.356742	0.024855
C	-4.054566	-1.957075	1.769344
C	-4.978829	0.269074	1.129037
C	-5.721138	-1.789391	-0.061099
C	0.224099	-0.631310	-0.559831
C	-2.093175	1.924682	-1.047094
C	0.707507	-0.050132	0.606234
C	1.120521	-1.081766	-1.525505
C	-2.052436	3.036558	0.709940
C	2.991943	-0.374620	-0.159720
C	2.078042	0.071201	0.790769
C	2.481160	-0.955801	-1.323168
C	4.445849	-0.236685	0.054265
C	5.303278	0.055561	-1.008415
C	4.999777	-0.393235	1.326669
C	6.669077	0.185605	-0.805531
C	6.364810	-0.259094	1.530468
C	7.206471	0.030008	0.464967
H	-3.126033	-2.034265	-0.695886
H	-1.865728	-0.645250	1.056391
H	-3.693044	-2.931691	1.433223
H	-3.259041	-1.490004	2.352179
H	-4.880705	-2.137131	2.459507
H	-5.262897	0.970196	0.338830
H	-4.221713	0.753352	1.744535
H	-5.864652	0.141117	1.754092
H	-5.445028	-2.760771	-0.478122
H	-6.163208	-1.197438	-0.863469
H	-6.504792	-1.961515	0.678766
H	-4.397705	0.322780	-1.491959
H	-2.090227	1.594348	-2.072851
H	0.054077	0.329457	1.379440
H	0.744969	-1.541603	-2.431089
H	-2.027725	3.875084	1.388316
H	2.429306	0.549106	1.696581
H	3.154127	-1.336768	-2.081052
H	4.900764	0.204738	-2.002851
H	4.362253	-0.642774	2.166010
H	7.314248	0.418035	-1.643123
H	6.772266	-0.390364	2.524739
H	8.272149	0.133030	0.623456

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	1.404745
O1	H37	0.963208
O2	C12	1.360105
O2	C8	1.400666
N3	C8	1.451746
N3	C13	1.340196
N3	N4	1.337217
N4	C16	1.306728
N5	C13	1.310182
N5	C16	1.348431
C6	C9	1.530366
C6	C11	1.532992
C6	C7	1.545450
C6	C10	1.530374
C7	C8	1.542466
C7	H26	1.095772
C8	H27	1.092553
C9	H29	1.091197
C9	H28	1.092498
C9	H30	1.091444
C10	H31	1.093935
C10	H32	1.089306
C10	H33	1.091673
C11	H35	1.090702
C11	H34	1.092577
C11	H36	1.091394
C12	C15	1.392483
C12	C14	1.389661
C13	H38	1.077639
C14	C18	1.388215
C14	H39	1.081160
C15	C19	1.381357
C15	H40	1.082854
C16	H41	1.078856
C17	C19	1.397241
C17	C20	1.476028
C17	C18	1.391905
C18	H42	1.082716
C19	H43	1.082778
C20	C21	1.396381
C20	C22	1.396551
C21	C23	1.386896
C21	H44	1.083132
C22	C24	1.386666
C22	H45	1.083144
C23	C25	1.388225
C23	H46	1.082511
C24	C25	1.388260
C24	H47	1.082510
C25	H48	1.082313

Solvation input


CPCM Dielectric	-0.02903683Eh
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	-1090.78410798	Eh
Nuclear Repulsion	2136.74890220	Eh
Electronic Energy	-3227.53301019	Eh
One Electron Energy	-5726.18767491	Eh
Two Electron Energy	2498.65466472	Eh
Potential Energy	-2176.78317598	Eh
Kinetic Energy	1085.99906800	Eh
Virial Ratio	2.00440612
Dispersion correction	-0.024364993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.74426	19.09908	-0.64517
y	-9.16323	8.16162	-1.00161
z	7.35016	-6.62355	0.72661
μ [Debye]			3.54709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78410798	Eh
Final Single Point Energy	-1090.80847297
CPCM Dielectric	-0.02903683	Eh
Nuclear Repulsion	2136.7489022	Eh
Dispersion correction	-0.024364993	Eh

Report data

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