bitertanol_RS_CONF5_octanol

Title:	bitertanol_RS_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210456
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF5_octanol
O	3.952386	0.344005	1.378988
O	1.346576	0.489531	0.570322
N	2.204519	-1.622114	0.087897
N	2.108788	-2.531444	-0.887417
N	2.241790	-3.533208	1.107863
C	3.938369	1.728511	-0.668248
C	3.651681	0.365857	0.007616
C	2.247370	-0.205504	-0.234066
C	3.089664	2.878394	-0.119828
C	5.417179	2.051541	-0.427016
C	3.709499	1.607567	-2.176495
C	0.006889	0.384895	0.354267
C	2.287595	-2.233954	1.275195
C	-0.796976	1.122158	1.218592
C	-0.577976	-0.380945	-0.646194
C	2.136682	-3.660923	-0.230244
C	-2.784868	0.327868	0.084888
C	-2.171007	1.090782	1.081775
C	-1.960728	-0.398323	-0.769831
C	-4.254351	0.283385	-0.046396
C	-4.864134	0.216373	-1.300766
C	-5.070985	0.299962	1.086188
C	-6.245095	0.164202	-1.417928
C	-6.451724	0.251412	0.969143
C	-7.045485	0.181825	-0.283737
H	4.335200	-0.353651	-0.457152
H	1.996540	-0.144409	-1.295836
H	3.444102	3.823758	-0.535675
H	2.035314	2.791178	-0.380609
H	3.159303	2.976631	0.966314
H	5.700544	2.954290	-0.971206
H	6.069163	1.245175	-0.771722
H	5.635038	2.225683	0.627123
H	4.063175	2.506423	-2.684572
H	2.655628	1.497440	-2.439428
H	4.250278	0.759379	-2.604120
H	3.420634	1.006980	1.834151
H	2.368798	-1.713362	2.215109
H	-0.339701	1.725624	1.992660
H	0.003196	-0.985878	-1.328682
H	2.072091	-4.613367	-0.732978
H	-2.772579	1.688222	1.755235
H	-2.395043	-1.020883	-1.541805
H	-4.257459	0.224504	-2.198065
H	-4.624862	0.329059	2.072646
H	-6.697015	0.117294	-2.400458
H	-7.064457	0.258415	1.861505
H	-8.123158	0.141381	-0.375226

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	1.404123
O1	H37	0.964090
O2	C8	1.393393
O2	C12	1.361025
N3	C8	1.453369
N3	C13	1.338255
N3	N4	1.336893
N4	C16	1.307049
N5	C16	1.348291
N5	C13	1.310786
C6	C7	1.547840
C6	C10	1.532782
C6	C9	1.530783
C6	C11	1.530300
C7	C8	1.535237
C7	H26	1.095856
C8	H27	1.092705
C9	H30	1.092797
C9	H28	1.091910
C9	H29	1.089618
C10	H32	1.092763
C10	H31	1.091510
C10	H33	1.090411
C11	H36	1.093036
C11	H35	1.091744
C11	H34	1.091408
C12	C14	1.391694
C12	C15	1.389065
C13	H38	1.077520
C14	C18	1.381182
C14	H39	1.082799
C15	C19	1.388377
C15	H40	1.081432
C16	H41	1.078918
C17	C20	1.476006
C17	C18	1.397371
C17	C19	1.391799
C18	H42	1.082761
C19	H43	1.082661
C20	C22	1.396393
C20	C21	1.396342
C21	C23	1.386904
C21	H44	1.083174
C22	C24	1.386541
C22	H45	1.083038
C23	C25	1.388281
C23	H46	1.082496
C24	C25	1.388201
C24	H47	1.082497
C25	H48	1.082305

Solvation input


CPCM Dielectric	-0.02807080Eh
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	-1090.78709727	Eh
Nuclear Repulsion	2137.88569879	Eh
Electronic Energy	-3228.67279605	Eh
One Electron Energy	-5728.17479923	Eh
Two Electron Energy	2499.50200317	Eh
Potential Energy	-2176.79034037	Eh
Kinetic Energy	1086.00324311	Eh
Virial Ratio	2.00440501
Dispersion correction	-0.024199009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95825	-14.20356	-0.24530
y	16.57429	-14.72549	1.84880
z	-6.97650	6.48633	-0.49017
μ [Debye]			4.90146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78709727	Eh
CPCM Dielectric	-0.0280708	Eh
Nuclear Repulsion	2137.88569879	Eh
Dispersion correction	-0.024199009	Eh

Report data

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