bitertanol_RR_CONF5_octanol

Title:	bitertanol_RR_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210603
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF5_octanol
O	-3.573234	-1.275364	-1.412571
O	-1.061498	-1.131751	-0.386630
N	-2.067399	0.964478	-0.227443
N	-2.030954	1.992230	0.627310
N	-2.103556	2.731315	-1.482148
C	-4.651772	-0.632261	0.633145
C	-3.365737	-1.170485	-0.028057
C	-2.067929	-0.399245	0.259119
C	-4.411242	-0.385934	2.123560
C	-5.187387	0.647420	-0.014524
C	-5.717546	-1.725366	0.487908
C	0.252834	-0.842913	-0.190621
C	-2.110012	1.420719	-1.485273
C	1.141688	-1.540400	-1.003816
C	0.740011	0.064372	0.741506
C	-2.059745	3.030036	-0.167813
C	3.016984	-0.417515	0.038406
C	2.501338	-1.329631	-0.885804
C	2.110368	0.264733	0.844973
C	4.470132	-0.179793	0.143096
C	5.075855	0.050273	1.379883
C	5.274507	-0.175382	-0.998515
C	6.440651	0.279841	1.471337
C	6.639449	0.051148	-0.906985
C	7.229015	0.281014	0.328582
H	-3.186704	-2.161417	0.415870
H	-1.897991	-0.340836	1.336805
H	-5.356398	-0.161563	2.621853
H	-3.985290	-1.261465	2.620325
H	-3.748786	0.461553	2.308514
H	-6.160471	0.889200	0.418892
H	-5.334422	0.538449	-1.089170
H	-4.550799	1.514697	0.157717
H	-5.401794	-2.661244	0.955700
H	-5.948100	-1.936721	-0.556760
H	-6.646517	-1.416766	0.971161
H	-2.940896	-1.901471	-1.779259
H	-2.136733	0.783729	-2.353480
H	0.761211	-2.254696	-1.723250
H	0.087393	0.637342	1.385673
H	-2.042134	4.039575	0.212364
H	3.171346	-1.899310	-1.517422
H	2.466061	0.995706	1.560182
H	4.480799	0.031095	2.284796
H	4.828554	-0.329291	-1.973470
H	6.890524	0.451212	2.440903
H	7.242076	0.056817	-1.806270
H	8.294066	0.459768	0.399994

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	1.403899
O1	H37	0.962456
O2	C8	1.402305
O2	C12	1.359895
N3	C8	1.447924
N3	C13	1.338696
N3	N4	1.337238
N4	C16	1.307704
N5	C16	1.348566
N5	C13	1.310616
C6	C7	1.542971
C6	C11	1.533573
C6	C10	1.530994
C6	C9	1.529663
C7	C8	1.536746
C7	H26	1.100486
C8	H27	1.092565
C9	H29	1.093053
C9	H28	1.091768
C9	H30	1.091462
C10	H31	1.092337
C10	H32	1.090118
C10	H33	1.089532
C11	H34	1.092884
C11	H36	1.091675
C11	H35	1.090485
C12	C14	1.392062
C12	C15	1.389017
C13	H38	1.077151
C14	C18	1.380941
C14	H39	1.082851
C15	C19	1.388787
C15	H40	1.081275
C16	H41	1.078895
C17	C20	1.476181
C17	C18	1.397144
C17	C19	1.392108
C18	H42	1.082768
C19	H43	1.082757
C20	C22	1.396537
C20	C21	1.396235
C21	C23	1.386987
C21	H44	1.083202
C22	C24	1.386636
C22	H45	1.083097
C23	C25	1.388311
C23	H46	1.082503
C24	C25	1.388183
C24	H47	1.082546
C25	H48	1.082306

Solvation input


CPCM Dielectric	-0.02815416Eh
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	-1090.78763335	Eh
Nuclear Repulsion	2142.38222115	Eh
Electronic Energy	-3233.16985450	Eh
One Electron Energy	-5737.50319401	Eh
Two Electron Energy	2504.33333951	Eh
Potential Energy	-2176.78372345	Eh
Kinetic Energy	1085.99609011	Eh
Virial Ratio	2.00441212
Dispersion correction	-0.024727699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.02259	20.22545	0.20286
y	-5.33126	3.77112	-1.56014
z	7.02127	-6.39334	0.62793
μ [Debye]			4.30571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78763335	Eh
CPCM Dielectric	-0.02815416	Eh
Nuclear Repulsion	2142.38222115	Eh
Dispersion correction	-0.024727699	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License