ethirimol_CONF13_octanol

Title:	ethirimol_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380638
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_CONF13_octanol
O	0.614944	1.872624	-1.143988
N	-1.153643	0.844004	-0.203115
N	-1.188177	-1.413244	0.345023
N	-3.008241	-0.109146	0.813028
C	2.178934	-0.570699	-1.203517
C	3.260247	-0.572144	-0.119056
C	0.774323	-0.458598	-0.682633
C	3.273234	0.668117	0.764273
C	0.067767	-1.510820	-0.147567
C	0.139712	0.825469	-0.714472
C	-1.772074	-0.242043	0.312108
C	4.397722	0.635055	1.788760
C	0.656641	-2.883271	-0.045103
C	-3.865401	1.051397	0.689632
C	-4.524456	1.190932	-0.673284
H	2.286814	-1.479975	-1.800804
H	2.370531	0.255792	-1.890694
H	3.146883	-1.459921	0.511711
H	4.234712	-0.675962	-0.607892
H	3.368690	1.562045	0.141430
H	2.315546	0.760611	1.284500
H	-1.614388	1.745089	-0.212209
H	4.384626	1.518601	2.429167
H	5.376910	0.595769	1.306625
H	4.318848	-0.239625	2.438221
H	-0.132926	-3.631744	-0.007311
H	1.241408	-2.982440	0.872343
H	1.319455	-3.120271	-0.875721
H	-3.432105	-0.975178	1.106528
H	-4.627482	0.957812	1.461622
H	-3.305841	1.954856	0.943007
H	-5.132180	0.315537	-0.904006
H	-5.177248	2.064441	-0.685052
H	-3.794461	1.314600	-1.474416

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	1.227543
N2	H22	1.012088
N2	C11	1.351817
N2	C10	1.390898
N3	C11	1.309095
N3	C9	1.352613
N4	C11	1.340407
N4	H29	1.007876
N4	C14	1.448037
C5	H16	1.093240
C5	C7	1.502271
C5	C6	1.531436
C5	H17	1.091792
C6	H19	1.095135
C6	H18	1.094928
C6	C8	1.522723
C7	C9	1.375750
C7	C10	1.432680
C8	H21	1.093781
C8	H20	1.093688
C8	C12	1.521558
C9	C13	1.496961
C12	H25	1.092285
C12	H24	1.092157
C12	H23	1.091305
C13	H27	1.092472
C13	H28	1.088769
C13	H26	1.088603
C14	H31	1.092495
C14	H30	1.088804
C14	C15	1.520317
C15	H34	1.090871
C15	H33	1.090548
C15	H32	1.090357

Solvation input


CPCM Dielectric	-0.02953913Eh
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	-670.22886224	Eh
Nuclear Repulsion	1033.05481694	Eh
Electronic Energy	-1703.28367918	Eh
One Electron Energy	-2958.90942099	Eh
Two Electron Energy	1255.62574182	Eh
Potential Energy	-1337.39213617	Eh
Kinetic Energy	667.16327393	Eh
Virial Ratio	2.00459496
Dispersion correction	-0.013826554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.92481	-9.31498	-2.39017
y	-1.10394	0.56669	-0.53725
z	3.88059	-2.94720	0.93339
μ [Debye]			6.66357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22886224	Eh
Final Single Point Energy	-670.2426888
CPCM Dielectric	-0.02953913	Eh
Nuclear Repulsion	1033.05481694	Eh
Dispersion correction	-0.013826554	Eh

Report data

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