bitertanol_RS_CONF14_water

Title:	bitertanol_RS_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438638
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_RS_CONF14_water
O	3.069731	2.449409	0.278156
O	1.075468	0.780997	0.817190
N	2.161891	-1.107837	0.014512
N	2.021908	-1.894573	-1.058361
N	2.445019	-3.122887	0.769703
C	4.603650	0.801113	-0.524627
C	3.350753	1.070518	0.339301
C	2.062328	0.331273	-0.075365
C	5.115577	-0.632965	-0.350330
C	4.342367	1.069320	-2.007525
C	5.713633	1.737786	-0.029994
C	-0.246375	0.598946	0.542453
C	2.414088	-1.854227	1.093663
C	-1.127548	1.075181	1.509140
C	-0.744273	-0.009482	-0.602345
C	2.203844	-3.087955	-0.556423
C	-3.017285	0.322948	0.193570
C	-2.490599	0.938333	1.332211
C	-2.117171	-0.139789	-0.762380
C	-4.473130	0.156357	0.017244
C	-5.056731	0.228474	-1.249642
C	-5.302118	-0.088628	1.114199
C	-6.422822	0.055494	-1.414704
C	-6.668742	-0.257771	0.949726
C	-7.235651	-0.188657	-0.315768
H	3.591723	0.770716	1.371362
H	1.807516	0.565735	-1.112063
H	6.114995	-0.713891	-0.781528
H	5.197607	-0.913355	0.702070
H	4.504404	-1.376349	-0.859930
H	3.971073	2.079206	-2.185555
H	3.626045	0.366511	-2.437809
H	5.269242	0.959384	-2.573395
H	5.482737	2.789027	-0.193666
H	6.641994	1.520525	-0.560607
H	5.907773	1.597778	1.036145
H	2.411093	2.658986	0.948610
H	2.561550	-1.447072	2.081396
H	-0.739761	1.559969	2.395954
H	-0.099155	-0.406114	-1.373288
H	2.154069	-3.972431	-1.171337
H	-3.152400	1.334980	2.091348
H	-2.480681	-0.640798	-1.650353
H	-4.442243	0.438277	-2.116299
H	-4.876282	-0.170132	2.106474
H	-6.853555	0.119372	-2.405359
H	-7.290874	-0.453135	1.813346
H	-8.301409	-0.323637	-0.444458

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	1.408564
O1	H37	0.962930
O2	C8	1.404564
O2	C12	1.362311
N3	C8	1.445347
N3	C13	1.336139
N3	N4	1.337761
N4	C16	1.307365
N5	C13	1.309735
N5	C16	1.348331
C6	C10	1.529441
C6	C7	1.545542
C6	C11	1.534301
C6	C9	1.532654
C7	C8	1.542229
C7	H26	1.101407
C8	H27	1.092998
C9	H29	1.092197
C9	H28	1.091475
C9	H30	1.088965
C10	H31	1.090607
C10	H33	1.091509
C10	H32	1.091880
C11	H34	1.088673
C11	H36	1.092678
C11	H35	1.091149
C12	C14	1.392031
C12	C15	1.388758
C13	H38	1.078488
C14	H39	1.082514
C14	C18	1.381282
C15	H40	1.080670
C15	C19	1.388323
C16	H41	1.078376
C17	C20	1.475916
C17	C18	1.397355
C17	C19	1.392182
C18	H42	1.082404
C19	H43	1.082426
C20	C21	1.396707
C20	C22	1.396621
C21	H44	1.082916
C21	C23	1.386857
C22	C24	1.386839
C22	H45	1.082861
C23	H46	1.082132
C23	C25	1.388510
C24	C25	1.388394
C24	H47	1.082153
C25	H48	1.081952

Solvation input


CPCM Dielectric	-0.03289738Eh
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	-1090.77563670	Eh
Nuclear Repulsion	2134.29522841	Eh
Electronic Energy	-3225.07086511	Eh
One Electron Energy	-5721.13820596	Eh
Two Electron Energy	2496.06734085	Eh
Potential Energy	-2176.77999902	Eh
Kinetic Energy	1086.00436232	Eh
Virial Ratio	2.00439342
Dispersion correction	-0.024373022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86732	-19.93361	-0.06629
y	6.10518	-5.36165	0.74353
z	-4.89487	5.38566	0.49079
μ [Debye]			2.27076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7756367	Eh
Final Single Point Energy	-1090.80000972
CPCM Dielectric	-0.03289738	Eh
Nuclear Repulsion	2134.29522841	Eh
Dispersion correction	-0.024373022	Eh

Report data

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