bitertanol_RS_CONF10_octanol

Title:	bitertanol_RS_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210469
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF10_octanol
O	2.986809	2.412296	0.577766
O	1.071159	0.617904	0.932793
N	2.214141	-1.124838	-0.089598
N	2.092839	-1.778457	-1.248703
N	2.537262	-3.207466	0.414896
C	4.558424	0.959935	-0.471951
C	3.326184	1.054015	0.457501
C	2.058994	0.311371	-0.014608
C	5.639535	1.884219	0.103236
C	5.144868	-0.455011	-0.501746
C	4.225759	1.400482	-1.898841
C	-0.247874	0.465802	0.634630
C	2.477317	-1.990539	0.896121
C	-1.136877	0.911848	1.608675
C	-0.737159	-0.092416	-0.539575
C	2.296880	-3.022525	-0.899665
C	-3.016134	0.241759	0.236050
C	-2.499331	0.801326	1.407059
C	-2.109227	-0.196521	-0.724275
C	-4.471768	0.112945	0.026934
C	-5.008217	-1.027100	-0.574908
C	-5.345944	1.125559	0.426415
C	-6.375477	-1.150497	-0.771758
C	-6.713468	1.001909	0.230080
C	-7.234493	-0.136547	-0.369915
H	3.616709	0.636947	1.435315
H	1.775740	0.647961	-1.015852
H	5.361316	2.936364	0.064959
H	5.868107	1.635487	1.142921
H	6.563603	1.769709	-0.466613
H	5.308416	-0.853155	0.502225
H	6.117824	-0.432466	-0.996896
H	4.537585	-1.165168	-1.060301
H	3.553229	0.703419	-2.403781
H	5.137005	1.445172	-2.498707
H	3.770421	2.391368	-1.929613
H	2.337549	2.512837	1.281222
H	2.610390	-1.701186	1.926849
H	-0.755414	1.339706	2.527422
H	-0.087123	-0.456737	-1.322928
H	2.268486	-3.827466	-1.617281
H	-3.168785	1.139477	2.188136
H	-2.468512	-0.619252	-1.654164
H	-4.354598	-1.837600	-0.873441
H	-4.954964	2.029975	0.876497
H	-6.770684	-2.046622	-1.232959
H	-7.373236	1.802067	0.540423
H	-8.301611	-0.233181	-0.522686

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	1.405193
O1	H37	0.962547
O2	C8	1.402622
O2	C12	1.360840
N3	C8	1.446510
N3	C13	1.338037
N3	N4	1.336210
N4	C16	1.308115
N5	C16	1.349095
N5	C13	1.309993
C6	C7	1.546334
C6	C9	1.534256
C6	C10	1.531952
C6	C11	1.529955
C7	C8	1.542782
C7	H26	1.102030
C8	H27	1.093625
C9	H29	1.093187
C9	H30	1.091669
C9	H28	1.088981
C10	H31	1.092348
C10	H32	1.091936
C10	H33	1.088623
C11	H34	1.092318
C11	H35	1.091882
C11	H36	1.090933
C12	C14	1.392138
C12	C15	1.389160
C13	H38	1.078811
C14	C18	1.381718
C14	H39	1.082900
C15	C19	1.388352
C15	H40	1.081165
C16	H41	1.078753
C17	C20	1.476209
C17	C18	1.396948
C17	C19	1.391687
C18	H42	1.082865
C19	H43	1.082812
C20	C21	1.396314
C20	C22	1.396122
C21	C23	1.386859
C21	H44	1.083167
C22	C24	1.387068
C22	H45	1.083239
C23	C25	1.388337
C23	H46	1.082559
C24	C25	1.388360
C24	H47	1.082525
C25	H48	1.082321

Solvation input


CPCM Dielectric	-0.02743145Eh
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	-1090.78559850	Eh
Nuclear Repulsion	2133.26171316	Eh
Electronic Energy	-3224.04731166	Eh
One Electron Energy	-5719.02987501	Eh
Two Electron Energy	2494.98256335	Eh
Potential Energy	-2176.77250331	Eh
Kinetic Energy	1085.98690481	Eh
Virial Ratio	2.00441874
Dispersion correction	-0.024400273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45688	-19.55983	-0.10295
y	7.52551	-6.83754	0.68797
z	-4.59595	5.12458	0.52863
μ [Debye]			2.22076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7855985	Eh
CPCM Dielectric	-0.02743145	Eh
Nuclear Repulsion	2133.26171316	Eh
Dispersion correction	-0.024400273	Eh

Report data

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