imazalil_CONF52_octanol

Title:	imazalil_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212545
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_CONF52_octanol
Cl	0.623268	0.423312	-2.891050
Cl	3.776948	-2.492878	0.296778
O	-1.250838	1.910417	0.798604
N	-2.446479	-0.719408	0.325864
N	-3.009799	-1.676838	2.228540
C	-0.975471	1.162901	-0.354110
C	-2.212047	0.312748	-0.653556
C	0.251253	0.290726	-0.201711
C	1.017233	-0.116909	-1.288573
C	0.613071	-0.199916	1.049948
C	-2.034830	-2.021109	0.243219
C	-3.017801	-0.564984	1.541975
C	-0.343117	2.965866	1.091491
C	2.102660	-0.968775	-1.153758
C	1.691165	-1.050148	1.219948
C	2.428198	-1.427969	0.110184
C	-2.395590	-2.595761	1.425666
C	-0.236858	3.994755	0.006062
C	-0.818335	5.185766	0.070398
H	-0.855276	1.821359	-1.222112
H	-3.085631	0.962671	-0.711529
H	-2.098802	-0.156926	-1.629354
H	0.038366	0.087236	1.920580
H	-1.539876	-2.414758	-0.629515
H	-3.432795	0.376783	1.866297
H	-0.721727	3.423616	2.006276
H	0.653494	2.568481	1.317142
H	2.679150	-1.265841	-2.018741
H	1.946052	-1.414889	2.205273
H	-2.248298	-3.618847	1.736163
H	0.367633	3.749983	-0.862435
H	-0.708487	5.911843	-0.725421
H	-1.420803	5.485634	0.920296

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	1.736370
Cl2	C16	1.728576
O3	C13	1.422573
O3	C6	1.401198
N4	C7	1.442071
N4	C11	1.367739
N4	C12	1.352472
N5	C17	1.366118
N5	C12	1.306773
C6	C7	1.530212
C6	C8	1.512867
C6	H20	1.096103
C7	H21	1.090371
C7	H22	1.088853
C8	C10	1.392226
C8	C9	1.390741
C9	C14	1.386363
C10	C15	1.383503
C10	H23	1.082008
C11	C17	1.363288
C11	H24	1.077777
C12	H25	1.079041
C13	C18	1.499353
C13	H27	1.096388
C13	H26	1.090739
C14	C16	1.383612
C14	H28	1.081103
C15	C16	1.384754
C15	H29	1.081142
C17	H30	1.079263
C18	C19	1.326937
C18	H31	1.086098
C19	H33	1.084073
C19	H32	1.082858

Solvation input


CPCM Dielectric	-0.02308232Eh
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	-1647.10369679	Eh
Nuclear Repulsion	1681.75336449	Eh
Electronic Energy	-3328.85706127	Eh
One Electron Energy	-5599.69929018	Eh
Two Electron Energy	2270.84222890	Eh
Potential Energy	-3289.69446282	Eh
Kinetic Energy	1642.59076603	Eh
Virial Ratio	2.00274745
Dispersion correction	-0.018478399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80189	16.37088	0.56899
y	17.38764	-15.81254	1.57510
z	7.48954	-8.89185	-1.40231
μ [Debye]			5.55205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10369679	Eh
Final Single Point Energy	-1647.12217518
CPCM Dielectric	-0.02308232	Eh
Nuclear Repulsion	1681.75336449	Eh
Dispersion correction	-0.018478399	Eh

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