imazalil_CONF23_water

Title:	imazalil_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437093
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF23_water
Cl	0.578991	-0.340933	-3.096881
Cl	3.752555	-2.351237	0.709390
O	-1.255988	2.048429	0.117265
N	-2.420652	-0.644088	0.269977
N	-2.169909	-2.310909	1.694976
C	-0.983143	1.048740	-0.827710
C	-2.212349	0.142680	-0.920478
C	0.240041	0.235875	-0.464581
C	0.989372	-0.449061	-1.414761
C	0.608607	0.081598	0.868948
C	-2.915125	-0.207029	1.468604
C	-1.969149	-1.902536	0.469877
C	-0.347358	3.136191	0.078756
C	2.070531	-1.246407	-1.072507
C	1.681207	-0.707057	1.244974
C	2.405870	-1.363877	0.264581
C	-2.760747	-1.252277	2.329674
C	-0.710275	4.092397	1.163658
C	-0.864563	5.395516	0.976346
H	-0.849951	1.497206	-1.820825
H	-3.096794	0.747307	-1.118378
H	-2.097572	-0.537488	-1.763117
H	0.041231	0.588349	1.638719
H	-3.337683	0.774636	1.598412
H	-1.520066	-2.482526	-0.322469
H	0.681550	2.786005	0.232978
H	-0.375334	3.628885	-0.901127
H	2.635386	-1.763799	-1.835309
H	1.942943	-0.807884	2.288872
H	-3.047977	-1.299526	3.368433
H	-0.807452	3.672110	2.159122
H	-1.084890	6.062758	1.799330
H	-0.769425	5.847911	-0.002720

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	1.734829
Cl2	C16	1.728090
O3	C6	1.402427
O3	C13	1.417857
N4	C7	1.442074
N4	C11	1.368295
N4	C12	1.351853
N5	C17	1.368442
N5	C12	1.306882
C6	C7	1.529869
C6	H20	1.097788
C6	C8	1.512875
C7	H21	1.089487
C7	H22	1.088964
C8	C10	1.392100
C8	C9	1.390495
C9	C14	1.386291
C10	H23	1.082247
C10	C15	1.383417
C11	C17	1.363018
C11	H24	1.076602
C12	H25	1.079757
C13	C18	1.490990
C13	H26	1.097755
C13	H27	1.097133
C14	C16	1.383494
C14	H28	1.081028
C15	C16	1.384817
C15	H29	1.080923
C17	H30	1.078774
C18	H31	1.084912
C18	C19	1.325522
C19	H32	1.082155
C19	H33	1.082720

Solvation input


CPCM Dielectric	-0.02699949Eh
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	-1647.09731026	Eh
Nuclear Repulsion	1679.14127989	Eh
Electronic Energy	-3326.23859015	Eh
One Electron Energy	-5594.55862263	Eh
Two Electron Energy	2268.32003249	Eh
Potential Energy	-3289.70329194	Eh
Kinetic Energy	1642.60598169	Eh
Virial Ratio	2.00273427
Dispersion correction	-0.018288850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.82600	16.77673	-0.04927
y	21.22202	-19.05654	2.16548
z	8.20466	-9.47685	-1.27219
μ [Debye]			6.38502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09731026	Eh
Final Single Point Energy	-1647.11559911
CPCM Dielectric	-0.02699949	Eh
Nuclear Repulsion	1679.14127989	Eh
Dispersion correction	-0.018288850	Eh

Report data

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