imazalil_CONF57_octanol

Title:	imazalil_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212540
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF57_octanol
Cl	0.401310	-1.441322	-2.153085
Cl	5.139718	-0.441888	0.125735
O	-1.280260	1.267436	0.888263
N	-2.920079	-1.088107	0.691572
N	-5.034673	-0.626534	1.099685
C	-0.862638	0.151331	0.154705
C	-1.483111	-1.082260	0.813197
C	0.643935	0.005744	0.131863
C	1.303697	-0.701582	-0.868156
C	1.423490	0.557023	1.143616
C	-3.637455	-1.597384	-0.356040
C	-3.806408	-0.508838	1.530306
C	-1.500508	2.452797	0.140267
C	2.681979	-0.847314	-0.887094
C	2.801130	0.423809	1.158267
C	3.419321	-0.275457	0.134943
C	-4.941269	-1.305461	-0.082113
C	-0.248397	3.085992	-0.384369
C	0.221530	4.246369	0.054453
H	-1.235388	0.214532	-0.877089
H	-1.092546	-1.993700	0.362130
H	-1.213713	-1.108580	1.870050
H	0.945916	1.114967	1.937298
H	-3.169992	-2.118036	-1.176085
H	-3.498369	-0.024020	2.443754
H	-2.185607	2.241055	-0.690818
H	-2.012370	3.139442	0.816560
H	3.166724	-1.395370	-1.683159
H	3.381413	0.864103	1.957302
H	-5.812499	-1.555151	-0.668168
H	0.277183	2.566952	-1.180672
H	1.119191	4.688085	-0.359652
H	-0.273683	4.803495	0.841913

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.735673
Cl2	C16	1.728453
O3	C13	1.418833
O3	C6	1.399359
N4	C7	1.442118
N4	C11	1.368021
N4	C12	1.350780
N5	C17	1.366131
N5	C12	1.306875
C6	C7	1.529819
C6	C8	1.513763
C6	H20	1.098879
C7	H22	1.090966
C7	H21	1.089369
C8	C9	1.391271
C8	C10	1.391136
C9	C14	1.386094
C10	C15	1.384143
C10	H23	1.081346
C11	C17	1.363886
C11	H24	1.077995
C12	H25	1.079038
C13	C18	1.497986
C13	H26	1.097678
C13	H27	1.091264
C14	C16	1.383927
C14	H28	1.081232
C15	C16	1.385036
C15	H29	1.081223
C17	H30	1.079281
C18	C19	1.326601
C18	H31	1.086156
C19	H33	1.084306
C19	H32	1.082770

Solvation input


CPCM Dielectric	-0.02323902Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10524986	Eh
Nuclear Repulsion	1643.05571712	Eh
Electronic Energy	-3290.16096698	Eh
One Electron Energy	-5522.00526444	Eh
Two Electron Energy	2231.84429747	Eh
Potential Energy	-3289.69572129	Eh
Kinetic Energy	1642.59047143	Eh
Virial Ratio	2.00274857
Dispersion correction	-0.017353016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.56199	20.27268	1.71069
y	13.39689	-13.11937	0.27752
z	5.99959	-6.30316	-0.30357
μ [Debye]			4.47214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10524986	Eh
Final Single Point Energy	-1647.12260287
CPCM Dielectric	-0.02323902	Eh
Nuclear Repulsion	1643.05571712	Eh
Dispersion correction	-0.017353016	Eh

Report data

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