imazalil_CONF4_octanol

Title:	imazalil_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212552
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_CONF4_octanol
Cl	-0.262846	-0.207867	-2.142218
Cl	4.045201	-2.015334	0.448158
O	-0.816577	2.510980	1.189632
N	-2.378859	-0.732728	0.669247
N	-2.262354	-2.874220	0.164535
C	-0.990454	1.300562	0.498099
C	-2.061236	0.532608	1.282177
C	0.292058	0.501101	0.426117
C	0.683613	-0.227060	-0.691615
C	1.111129	0.433146	1.550917
C	-3.267731	-0.940911	-0.349267
C	-1.797914	-1.925679	0.932078
C	-0.035998	3.479890	0.505993
C	1.835136	-1.002019	-0.699459
C	2.265024	-0.328632	1.575258
C	2.613950	-1.046155	0.442025
C	-3.183230	-2.269639	-0.642375
C	-0.683729	3.952890	-0.757189
C	-0.137345	3.813790	-1.958057
H	-1.370058	1.486627	-0.512399
H	-1.723993	0.352633	2.304214
H	-2.968346	1.134372	1.338765
H	0.841453	0.993893	2.437047
H	-3.869637	-0.146671	-0.759403
H	-1.050682	-2.041546	1.702980
H	0.069825	4.309435	1.208267
H	0.972080	3.102642	0.295947
H	2.113165	-1.561916	-1.581621
H	2.878575	-0.362873	2.464791
H	-3.737611	-2.819426	-1.387308
H	-1.654229	4.429656	-0.654357
H	-0.629034	4.176333	-2.851879
H	0.824184	3.331925	-2.095727

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	1.732167
Cl2	C16	1.728533
O3	C13	1.419666
O3	C6	1.404836
N4	C7	1.441403
N4	C11	1.367774
N4	C12	1.352667
N5	C17	1.365516
N5	C12	1.305587
C6	C7	1.533332
C6	C8	1.512996
C6	H20	1.095366
C7	H21	1.091184
C7	H22	1.090032
C8	C10	1.393079
C8	C9	1.390273
C9	C14	1.388030
C10	C15	1.382885
C10	H23	1.082769
C11	C17	1.363294
C11	H24	1.077645
C12	H25	1.079848
C13	C18	1.496300
C13	H27	1.096657
C13	H26	1.092031
C14	C16	1.382565
C14	H28	1.081201
C15	C16	1.385931
C15	H29	1.081150
C17	H30	1.079134
C18	C19	1.326638
C18	H31	1.086163
C19	H33	1.084290
C19	H32	1.082642

Solvation input


CPCM Dielectric	-0.02442544Eh
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	-1647.10539002	Eh
Nuclear Repulsion	1704.78766487	Eh
Electronic Energy	-3351.89305489	Eh
One Electron Energy	-5646.12905381	Eh
Two Electron Energy	2294.23599891	Eh
Potential Energy	-3289.70085317	Eh
Kinetic Energy	1642.59546315	Eh
Virial Ratio	2.00274561
Dispersion correction	-0.019375886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.06640	14.05702	-0.00938
y	18.27807	-15.78741	2.49066
z	4.15857	-3.61385	0.54472
μ [Debye]			6.48043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10539002	Eh
Final Single Point Energy	-1647.12476591
CPCM Dielectric	-0.02442544	Eh
Nuclear Repulsion	1704.78766487	Eh
Dispersion correction	-0.019375886	Eh

Report data

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