imazalil_CONF15_water

Title:	imazalil_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437100
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_CONF15_water
Cl	0.479722	-0.834929	-2.312883
Cl	5.141694	-0.369164	0.269973
O	-1.312285	1.151561	1.134882
N	-2.899597	-1.199211	0.663680
N	-5.008770	-0.774768	1.146276
C	-0.865787	0.131987	0.280405
C	-1.460525	-1.186714	0.767775
C	0.641152	0.017982	0.257820
C	1.336341	-0.421320	-0.862851
C	1.385823	0.316602	1.394182
C	-3.625085	-1.525978	-0.449599
C	-3.775252	-0.739285	1.581309
C	-1.491633	2.401879	0.485958
C	2.716749	-0.543516	-0.878142
C	2.764941	0.198901	1.416032
C	3.418671	-0.226619	0.271528
C	-4.923430	-1.265772	-0.128072
C	-0.216165	2.982200	-0.037127
C	0.014150	3.191432	-1.326794
H	-1.230842	0.314291	-0.738583
H	-1.063097	-2.014620	0.180654
H	-1.179026	-1.367518	1.806138
H	0.881473	0.661308	2.286599
H	-3.165475	-1.917505	-1.342026
H	-3.461828	-0.411297	2.559693
H	-2.219577	2.302430	-0.328540
H	-1.928249	3.061093	1.238851
H	3.229822	-0.877829	-1.768879
H	3.317541	0.440914	2.312912
H	-5.796918	-1.410982	-0.743522
H	0.543720	3.233862	0.696768
H	0.941740	3.628020	-1.674142
H	-0.722244	2.948056	-2.084370

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	1.734203
Cl2	C16	1.728910
O3	C6	1.403219
O3	C13	1.420057
N4	C7	1.442886
N4	C11	1.368393
N4	C12	1.349202
N5	C12	1.308465
N5	C17	1.368331
C6	C8	1.511414
C6	H20	1.097650
C6	C7	1.526504
C7	H21	1.089995
C7	H22	1.090931
C8	C10	1.391053
C8	C9	1.390028
C9	C14	1.385890
C10	H23	1.081480
C10	C15	1.384304
C11	H24	1.077479
C11	C17	1.362640
C12	H25	1.078446
C13	H26	1.096905
C13	H27	1.091808
C13	C18	1.495730
C14	H28	1.080935
C14	C16	1.383784
C15	C16	1.385034
C15	H29	1.080894
C17	H30	1.078353
C18	H31	1.085984
C18	C19	1.326674
C19	H32	1.082443
C19	H33	1.084172

Solvation input


CPCM Dielectric	-0.02695821Eh
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	-1647.09694946	Eh
Nuclear Repulsion	1658.76368610	Eh
Electronic Energy	-3305.86063555	Eh
One Electron Energy	-5553.51371871	Eh
Two Electron Energy	2247.65308316	Eh
Potential Energy	-3289.70639474	Eh
Kinetic Energy	1642.60944529	Eh
Virial Ratio	2.00273194
Dispersion correction	-0.018127025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96000	20.74485	1.78484
y	9.79557	-9.58047	0.21510
z	4.78206	-5.09384	-0.31178
μ [Debye]			4.63775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09694946	Eh
Final Single Point Energy	-1647.11507648
CPCM Dielectric	-0.02695821	Eh
Nuclear Repulsion	1658.7636861	Eh
Dispersion correction	-0.018127025	Eh

Report data

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