ethirimol_CONF1_octanol

Title:	ethirimol_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380640
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
ethirimol_CONF1_octanol
O	1.265931	2.085330	-0.816498
N	-0.777599	1.437057	-0.133454
N	-1.423233	-0.782439	0.086326
N	-2.896014	0.907353	0.605360
C	2.220543	-0.659652	-0.992948
C	3.074435	-1.134981	0.188285
C	0.825074	-0.249211	-0.613059
C	3.318437	-0.094562	1.276589
C	-0.174416	-1.139376	-0.301995
C	0.516192	1.152094	-0.544653
C	-1.695657	0.490510	0.179072
C	4.197256	1.067954	0.838735
C	0.031568	-2.620858	-0.350739
C	-3.994564	0.001733	0.874602
C	-4.744081	-0.438497	-0.370522
H	2.186130	-1.461626	-1.735319
H	2.715545	0.173984	-1.493066
H	2.602097	-2.013040	0.638131
H	4.039166	-1.481001	-0.197999
H	2.360946	0.285031	1.646769
H	3.788380	-0.593066	2.129346
H	-1.018293	2.418199	-0.064136
H	4.394876	1.746258	1.670899
H	3.731564	1.655078	0.047964
H	5.163675	0.715819	0.470208
H	0.248336	-3.006627	0.648160
H	0.848642	-2.920946	-1.003106
H	-0.879878	-3.113280	-0.688688
H	-3.114055	1.888684	0.539419
H	-3.608758	-0.864568	1.409916
H	-4.669401	0.519619	1.555784
H	-5.161853	0.415175	-0.906146
H	-4.092978	-0.986079	-1.052096
H	-5.570450	-1.096697	-0.097947

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	C10	1.227574
N2	C10	1.387149
N2	H22	1.012610
N2	C11	1.355158
N3	C9	1.355633
N3	C11	1.305073
N4	H29	1.007423
N4	C14	1.448948
N4	C11	1.340275
C5	H16	1.093372
C5	C7	1.503367
C5	C6	1.533095
C5	H17	1.090914
C6	C8	1.525259
C6	H19	1.095286
C6	H18	1.093825
C7	C10	1.436573
C7	C9	1.374094
C8	C12	1.521671
C8	H20	1.094492
C8	H21	1.093868
C9	C13	1.496527
C12	H25	1.092601
C12	H23	1.091626
C12	H24	1.089451
C13	H28	1.089689
C13	H26	1.092522
C13	H27	1.087771
C14	C15	1.518523
C14	H31	1.089780
C14	H30	1.088983
C15	H32	1.090955
C15	H34	1.091059
C15	H33	1.090103

Solvation input


CPCM Dielectric	-0.02904906Eh
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	-670.22836042	Eh
Nuclear Repulsion	1040.50180219	Eh
Electronic Energy	-1710.73016261	Eh
One Electron Energy	-2974.06964946	Eh
Two Electron Energy	1263.33948685	Eh
Potential Energy	-1337.39687515	Eh
Kinetic Energy	667.16851473	Eh
Virial Ratio	2.00458632
Dispersion correction	-0.014238976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.06813	-6.54603	-2.47790
y	-7.53711	7.32344	-0.21367
z	3.24853	-2.50164	0.74689
μ [Debye]			6.60061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22836042	Eh
Final Single Point Energy	-670.2425994
CPCM Dielectric	-0.02904906	Eh
Nuclear Repulsion	1040.50180219	Eh
Dispersion correction	-0.014238976	Eh

Report data

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