bitertanol_RR_CONF1_octanol

Title:	bitertanol_RR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210634
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_RR_CONF1_octanol
O	-3.591406	-1.262363	-1.408364
O	-1.044873	-1.076427	-0.457417
N	-2.108142	0.985819	-0.224285
N	-2.080641	1.996088	0.651678
N	-2.243435	2.776603	-1.437704
C	-4.612092	-0.711236	0.694127
C	-3.336025	-1.190308	-0.029745
C	-2.051908	-0.387207	0.232823
C	-5.648511	-1.833267	0.556363
C	-4.322646	-0.499358	2.181221
C	-5.211050	0.568229	0.104347
C	0.269227	-0.793615	-0.251362
C	-2.204633	1.466844	-1.469759
C	1.162012	-1.527645	-1.027821
C	0.752891	0.142158	0.654346
C	-2.167227	3.049057	-0.119187
C	3.033658	-0.387137	0.000234
C	2.522218	-1.326902	-0.897932
C	2.123863	0.334025	0.767870
C	4.487911	-0.165290	0.122266
C	5.005143	1.123401	0.267479
C	5.380598	-1.238284	0.087829
C	6.372000	1.332566	0.375106
C	6.747510	-1.029140	0.195040
C	7.249430	0.257260	0.339061
H	-3.111098	-2.187075	0.378278
H	-1.849040	-0.345446	1.305413
H	-5.282749	-2.773542	0.976469
H	-6.564736	-1.572823	1.089664
H	-5.917535	-2.016553	-0.484410
H	-5.254110	-0.318531	2.721238
H	-3.678959	0.362631	2.365644
H	-3.851678	-1.374747	2.635816
H	-4.591703	1.448931	0.271044
H	-6.170443	0.772205	0.585224
H	-5.402088	0.481603	-0.965419
H	-2.967363	-1.873542	-1.813089
H	-2.235952	0.847674	-2.350589
H	0.782896	-2.251729	-1.738168
H	0.098472	0.731143	1.282140
H	-2.173342	4.050287	0.282739
H	3.194659	-1.897475	-1.526333
H	2.480672	1.057133	1.490654
H	4.336117	1.975294	0.273157
H	5.004692	-2.250130	-0.003525
H	6.752528	2.340859	0.476941
H	7.421911	-1.875666	0.173414
H	8.316206	0.420505	0.421438

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	1.403924
O1	H37	0.962690
O2	C8	1.401990
O2	C12	1.359890
N3	C8	1.448209
N3	C13	1.338619
N3	N4	1.337427
N4	C16	1.307851
N5	C16	1.348527
N5	C13	1.310726
C6	C7	1.543324
C6	C9	1.533655
C6	C11	1.530889
C6	C10	1.529745
C7	C8	1.537163
C7	H26	1.100281
C8	H27	1.092405
C9	H28	1.092881
C9	H29	1.091654
C9	H30	1.090494
C10	H33	1.093057
C10	H31	1.091761
C10	H32	1.091499
C11	H35	1.092375
C11	H36	1.090137
C11	H34	1.089502
C12	C14	1.392391
C12	C15	1.389212
C13	H38	1.077132
C14	C18	1.381061
C14	H39	1.082876
C15	C19	1.388980
C15	H40	1.081338
C16	H41	1.078908
C17	C20	1.476130
C17	C18	1.396936
C17	C19	1.391785
C18	H42	1.082875
C19	H43	1.082873
C20	C22	1.396206
C20	C21	1.396188
C21	C23	1.386950
C21	H44	1.083213
C22	C24	1.386969
C22	H45	1.083274
C23	C25	1.388332
C23	H46	1.082509
C24	C25	1.388341
C24	H47	1.082539
C25	H48	1.082334

Solvation input


CPCM Dielectric	-0.02804154Eh
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	-1090.78780161	Eh
Nuclear Repulsion	2139.89780424	Eh
Electronic Energy	-3230.68560585	Eh
One Electron Energy	-5732.51398494	Eh
Two Electron Energy	2501.82837909	Eh
Potential Energy	-2176.77784742	Eh
Kinetic Energy	1085.99004581	Eh
Virial Ratio	2.00441786
Dispersion correction	-0.024685673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.59812	19.85876	0.26064
y	-6.06555	4.46410	-1.60145
z	7.50073	-6.90742	0.59331
μ [Debye]			4.39120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78780161	Eh
Final Single Point Energy	-1090.81248728
CPCM Dielectric	-0.02804154	Eh
Nuclear Repulsion	2139.89780424	Eh
Dispersion correction	-0.024685673	Eh

Report data

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