bitertanol_RR_CONF48_octanol

Title:	bitertanol_RR_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210605
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_CONF48_octanol
O	-4.578747	0.506105	-0.038572
O	-1.264997	-0.674954	-0.587768
N	-2.183831	1.447994	-0.758214
N	-2.170890	2.618876	-0.120846
N	-2.240321	2.931784	-2.335038
C	-3.863052	-1.540726	0.966524
C	-3.588275	-0.484678	-0.128690
C	-2.201428	0.191758	-0.028756
C	-5.192474	-2.221655	0.625406
C	-2.775611	-2.616952	1.007209
C	-3.974896	-0.894237	2.349232
C	0.061015	-0.510626	-0.332712
C	-2.228723	1.645987	-2.079864
C	0.892853	-1.516360	-0.816466
C	0.610351	0.565031	0.354225
C	-2.202187	3.480401	-1.104275
C	2.834445	-0.372363	0.070679
C	2.257737	-1.444142	-0.615056
C	1.984038	0.620718	0.547653
C	4.293901	-0.292495	0.276229
C	5.038148	-1.433922	0.580208
C	4.964499	0.927412	0.169719
C	6.409771	-1.357848	0.771204
C	6.335888	1.003716	0.361719
C	7.064982	-0.138670	0.662831
H	-3.626503	-0.992887	-1.103185
H	-1.967206	0.450863	1.008359
H	-5.431798	-2.980607	1.372522
H	-6.022442	-1.516059	0.598159
H	-5.147682	-2.723804	-0.344031
H	-3.091659	-3.421842	1.674075
H	-1.822825	-2.250674	1.391120
H	-2.595453	-3.062457	0.027144
H	-4.768807	-0.149576	2.397561
H	-3.046430	-0.414935	2.665650
H	-4.201780	-1.656633	3.096691
H	-4.794086	0.832122	-0.916024
H	-2.242451	0.847374	-2.805302
H	0.466322	-2.352056	-1.357148
H	0.006892	1.371684	0.747579
H	-2.195966	4.545009	-0.929355
H	2.883553	-2.230095	-1.018932
H	2.387469	1.460014	1.100265
H	4.540427	-2.389766	0.689892
H	4.415207	1.824601	-0.088046
H	6.966608	-2.253961	1.013517
H	6.836878	1.958566	0.266261
H	8.135412	-0.079351	0.811246

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	1.403854
O1	H37	0.960510
O2	C8	1.393050
O2	C12	1.360281
N3	C8	1.452772
N3	C13	1.337152
N3	N4	1.333180
N4	C16	1.307799
N5	C16	1.348040
N5	C13	1.310924
C6	C7	1.546038
C6	C9	1.532119
C6	C10	1.530505
C6	C11	1.530470
C7	C8	1.546253
C7	H26	1.099717
C8	H27	1.094350
C9	H30	1.092688
C9	H28	1.091543
C9	H29	1.089704
C10	H31	1.091991
C10	H33	1.091540
C10	H32	1.090573
C11	H35	1.091742
C11	H36	1.091521
C11	H34	1.089564
C12	C14	1.391931
C12	C15	1.389493
C13	H38	1.078996
C14	C18	1.381553
C14	H39	1.082891
C15	C19	1.388356
C15	H40	1.081471
C16	H41	1.078900
C17	C20	1.476022
C17	C18	1.396973
C17	C19	1.391728
C18	H42	1.082813
C19	H43	1.082845
C20	C22	1.396144
C20	C21	1.396124
C21	C23	1.386945
C21	H44	1.083233
C22	C24	1.386865
C22	H45	1.083103
C23	C25	1.388323
C23	H46	1.082498
C24	C25	1.388270
C24	H47	1.082516
C25	H48	1.082297

Solvation input


CPCM Dielectric	-0.03010406Eh
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	-1090.78485702	Eh
Nuclear Repulsion	2135.65738853	Eh
Electronic Energy	-3226.44224555	Eh
One Electron Energy	-5723.89227027	Eh
Two Electron Energy	2497.45002472	Eh
Potential Energy	-2176.79415758	Eh
Kinetic Energy	1086.00930056	Eh
Virial Ratio	2.00439734
Dispersion correction	-0.024291050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58820	13.63752	0.04932
y	-14.41966	13.02330	-1.39636
z	9.69695	-9.78033	-0.08338
μ [Debye]			3.55780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78485702	Eh
Final Single Point Energy	-1090.80914807
CPCM Dielectric	-0.03010406	Eh
Nuclear Repulsion	2135.65738853	Eh
Dispersion correction	-0.024291050	Eh

Report data

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