bitertanol_RS_CONF12_octanol

Title:	bitertanol_RS_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210466
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_CONF12_octanol
O	3.066336	2.397224	0.432580
O	1.086311	0.723781	0.837568
N	2.180656	-1.151822	0.021550
N	2.021905	-1.924325	-1.057372
N	2.394441	-3.179182	0.757344
C	4.586240	0.860311	-0.562096
C	3.364275	1.026560	0.370447
C	2.075409	0.289045	-0.056396
C	5.099465	-0.582236	-0.580972
C	4.272189	1.302019	-1.992859
C	5.712385	1.738733	-0.001356
C	-0.234451	0.559158	0.555036
C	2.398930	-1.915128	1.099297
C	-1.114261	1.089366	1.494565
C	-0.734862	-0.084539	-0.569489
C	2.161916	-3.129974	-0.570604
C	-3.007319	0.321759	0.193772
C	-2.478223	0.970550	1.312346
C	-2.109093	-0.193584	-0.736301
C	-4.464709	0.172827	0.013353
C	-5.045304	0.260532	-1.253593
C	-5.297316	-0.071473	1.107406
C	-6.412985	0.103815	-1.421515
C	-6.665342	-0.225119	0.940002
C	-7.229545	-0.140146	-0.325534
H	3.652867	0.643925	1.363131
H	1.818041	0.529791	-1.091560
H	6.066232	-0.615014	-1.087367
H	5.253573	-0.978048	0.425424
H	4.447346	-1.264823	-1.123727
H	5.177478	1.263107	-2.601966
H	3.896170	2.324846	-2.036617
H	3.541514	0.652753	-2.480146
H	5.477746	2.801430	-0.043502
H	6.626539	1.582826	-0.577306
H	5.938282	1.486871	1.038139
H	2.406121	2.544189	1.117699
H	2.547533	-1.519707	2.091974
H	-0.723683	1.602589	2.364444
H	-0.092278	-0.528329	-1.317136
H	2.090402	-4.008007	-1.193214
H	-3.139061	1.410115	2.048815
H	-2.476443	-0.722964	-1.606474
H	-4.426788	0.471436	-2.117465
H	-4.872581	-0.166283	2.099286
H	-6.842305	0.180206	-2.412292
H	-7.290880	-0.421476	1.801386
H	-8.296819	-0.263256	-0.456619

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	1.404047
O1	H37	0.962741
O2	C8	1.402313
O2	C12	1.360639
N3	C8	1.446807
N3	C13	1.338588
N3	N4	1.336426
N4	C16	1.307722
N5	C16	1.349050
N5	C13	1.309498
C6	C7	1.546116
C6	C11	1.534359
C6	C9	1.531241
C6	C10	1.529973
C7	C8	1.545089
C7	H26	1.102323
C8	H27	1.093509
C9	H29	1.092360
C9	H28	1.091856
C9	H30	1.088929
C10	H33	1.092191
C10	H31	1.091821
C10	H32	1.090633
C11	H36	1.093167
C11	H35	1.091651
C11	H34	1.089108
C12	C14	1.392085
C12	C15	1.388997
C13	H38	1.078818
C14	C18	1.381200
C14	H39	1.082884
C15	C19	1.388606
C15	H40	1.081129
C16	H41	1.078749
C17	C20	1.476048
C17	C18	1.397169
C17	C19	1.391914
C18	H42	1.082733
C19	H43	1.082770
C20	C21	1.396401
C20	C22	1.396377
C21	C23	1.386834
C21	H44	1.083198
C22	C24	1.386768
C22	H45	1.083150
C23	C25	1.388330
C23	H46	1.082493
C24	C25	1.388210
C24	H47	1.082514
C25	H48	1.082318

Solvation input


CPCM Dielectric	-0.02784859Eh
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	-1090.78552463	Eh
Nuclear Repulsion	2132.69546913	Eh
Electronic Energy	-3223.48099377	Eh
One Electron Energy	-5717.88305597	Eh
Two Electron Energy	2494.40206220	Eh
Potential Energy	-2176.77436609	Eh
Kinetic Energy	1085.98884146	Eh
Virial Ratio	2.00441688
Dispersion correction	-0.024304682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71067	-19.77849	-0.06782
y	6.73647	-6.03874	0.69773
z	-5.33974	5.76362	0.42388
μ [Debye]			2.08226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78552463	Eh
Final Single Point Energy	-1090.80982931
CPCM Dielectric	-0.02784859	Eh
Nuclear Repulsion	2132.69546913	Eh
Dispersion correction	-0.024304682	Eh

Report data

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