imazalil_CONF90_water

Title:	imazalil_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212447
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_CONF90_water
Cl	0.495325	-1.828332	-1.969581
Cl	5.210387	-0.889418	0.379793
O	-1.060782	1.438835	0.539548
N	-2.875427	-0.805897	0.614077
N	-4.951878	-0.083695	0.781401
C	-0.708336	0.191845	0.007486
C	-1.449037	-0.874206	0.812800
C	0.779909	-0.069852	0.078090
C	1.411532	-0.974790	-0.769113
C	1.565839	0.567665	1.032560
C	-3.571472	-1.385924	-0.412057
C	-3.746475	-0.023240	1.285923
C	-0.777105	2.527954	-0.324148
C	2.769481	-1.238431	-0.690673
C	2.925293	0.328026	1.137034
C	3.514949	-0.575656	0.269109
C	-4.850932	-0.934710	-0.285970
C	-1.086908	3.796943	0.394430
C	-1.927522	4.713835	-0.065748
H	-1.036106	0.125428	-1.039664
H	-1.107341	-1.867957	0.527042
H	-1.229836	-0.756522	1.874677
H	1.107677	1.275233	1.710709
H	-3.107876	-2.061294	-1.112580
H	-3.452858	0.556212	2.146883
H	0.282175	2.523834	-0.612723
H	-1.364862	2.448951	-1.246555
H	3.232850	-1.945063	-1.364947
H	3.511934	0.840516	1.886334
H	-5.702198	-1.182630	-0.900017
H	-0.554286	3.966391	1.325601
H	-2.099363	5.641296	0.464755
H	-2.471361	4.576443	-0.993078

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	1.734674
Cl2	C16	1.727775
O3	C13	1.418670
O3	C6	1.400818
N4	C7	1.441785
N4	C11	1.368890
N4	C12	1.350057
N5	C17	1.368831
N5	C12	1.308126
C6	C7	1.527623
C6	C8	1.512727
C6	H20	1.099258
C7	H22	1.090633
C7	H21	1.089016
C8	C9	1.391263
C8	C10	1.391088
C9	C14	1.385527
C10	C15	1.384362
C10	H23	1.081874
C11	C17	1.362538
C11	H24	1.077858
C12	H25	1.078530
C13	C18	1.490861
C13	H26	1.097892
C13	H27	1.096601
C14	C16	1.384260
C14	H28	1.081057
C15	C16	1.384785
C15	H29	1.080853
C17	H30	1.078504
C18	C19	1.326306
C18	H31	1.086038
C19	H33	1.083780
C19	H32	1.082195

Solvation input


CPCM Dielectric	-0.02828677Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09819791	Eh
Nuclear Repulsion	1624.73197538	Eh
Electronic Energy	-3271.83017328	Eh
One Electron Energy	-5485.30960676	Eh
Two Electron Energy	2213.47943348	Eh
Potential Energy	-3289.69109461	Eh
Kinetic Energy	1642.59289671	Eh
Virial Ratio	2.00274280
Dispersion correction	-0.016350956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.83315	22.85160	2.01845
y	16.89125	-16.85726	0.03399
z	4.50417	-4.69962	-0.19545
μ [Debye]			5.15521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09819791	Eh
Final Single Point Energy	-1647.11454886
CPCM Dielectric	-0.02828677	Eh
Nuclear Repulsion	1624.73197538	Eh
Dispersion correction	-0.016350956	Eh

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