imazalil_CONF107_water

Title:	imazalil_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212513
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_CONF107_water
Cl	0.675174	0.088261	2.534770
Cl	5.264912	-0.884671	-0.000798
O	-1.148528	1.201276	0.392299
N	-2.864604	-1.020672	-0.204619
N	-4.967442	-0.366063	-0.082214
C	-0.677536	0.091380	-0.327767
C	-1.465307	-1.134752	0.128316
C	0.812423	-0.134308	-0.182625
C	1.494821	-0.162650	1.031586
C	1.561038	-0.341690	-1.337341
C	-3.421615	-1.273660	-1.428618
C	-3.828480	-0.457882	0.555205
C	-0.695149	2.444979	-0.089042
C	2.860951	-0.392295	1.096674
C	2.924630	-0.577795	-1.306124
C	3.562804	-0.599848	-0.078439
C	-4.720355	-0.872181	-1.329367
C	-1.460825	2.974723	-1.259933
C	-2.589145	2.481565	-1.753519
H	-0.871392	0.221929	-1.401816
H	-1.062921	-2.022957	-0.356541
H	-1.375605	-1.282676	1.203669
H	1.058800	-0.311277	-2.296162
H	-2.861662	-1.719155	-2.234282
H	-3.652961	-0.153328	1.575180
H	-0.776068	3.153427	0.740437
H	0.372143	2.413694	-0.343765
H	3.366613	-0.409705	2.051960
H	3.474762	-0.731485	-2.223638
H	-5.488202	-0.928008	-2.084664
H	-1.021823	3.861077	-1.708532
H	-3.071964	2.948786	-2.601515
H	-3.078526	1.606485	-1.344421

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	1.730416
Cl2	C16	1.727520
O3	C13	1.408559
O3	C6	1.404350
N4	C7	1.442876
N4	C11	1.368370
N4	C12	1.350230
N5	C17	1.368429
N5	C12	1.308422
C6	C7	1.527087
C6	C8	1.513928
C6	H20	1.099184
C7	H22	1.089180
C7	H21	1.088994
C8	C9	1.393118
C8	C10	1.391690
C9	C14	1.386825
C10	C15	1.384234
C10	H23	1.082823
C11	C17	1.362997
C11	H24	1.077547
C12	H25	1.078846
C13	C18	1.495953
C13	H27	1.097713
C13	H26	1.093838
C14	C16	1.384401
C14	H28	1.081003
C15	C16	1.383822
C15	H29	1.080786
C17	H30	1.078508
C18	C19	1.326627
C18	H31	1.086088
C19	H33	1.082876
C19	H32	1.081900

Solvation input


CPCM Dielectric	-0.02983917Eh
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	-1647.09465962	Eh
Nuclear Repulsion	1659.15206213	Eh
Electronic Energy	-3306.24672175	Eh
One Electron Energy	-5554.42604764	Eh
Two Electron Energy	2248.17932589	Eh
Potential Energy	-3289.69477683	Eh
Kinetic Energy	1642.60011721	Eh
Virial Ratio	2.00273624
Dispersion correction	-0.018204667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.08251	24.34489	2.26237
y	7.21521	-7.53701	-0.32180
z	-13.93481	12.67044	-1.26437
μ [Debye]			6.63818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09465962	Eh
Final Single Point Energy	-1647.11286429
CPCM Dielectric	-0.02983917	Eh
Nuclear Repulsion	1659.15206213	Eh
Dispersion correction	-0.018204667	Eh

Report data

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