imazalil_CONF29_water

Title:	imazalil_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212492
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_CONF29_water
Cl	-0.619223	-0.943477	-2.121116
Cl	4.015534	-1.987813	0.318887
O	-0.886274	2.538882	0.504135
N	-2.386619	-0.768481	0.789316
N	-3.312180	-2.514735	-0.190520
C	-1.085626	1.214439	0.082138
C	-2.089587	0.613433	1.073786
C	0.206997	0.428269	0.076841
C	0.491401	-0.571827	-0.846158
C	1.147937	0.661372	1.076603
C	-1.677076	-1.864903	1.199002
C	-3.342358	-1.215563	-0.055045
C	-0.250409	3.355836	-0.464687
C	1.657814	-1.319915	-0.785782
C	2.321033	-0.066289	1.164471
C	2.562308	-1.057199	0.226730
C	-2.267597	-2.930089	0.588748
C	-0.135139	4.737486	0.085003
C	0.984186	5.447925	0.059038
H	-1.535314	1.201286	-0.918790
H	-1.700811	0.687115	2.089849
H	-3.018355	1.181724	1.033027
H	0.959536	1.433740	1.810970
H	-0.846690	-1.795142	1.881957
H	-4.042888	-0.546419	-0.531361
H	0.739499	2.967241	-0.730905
H	-0.850049	3.368202	-1.384833
H	1.851354	-2.093727	-1.515369
H	3.031976	0.136710	1.953184
H	-1.999163	-3.971324	0.674612
H	-1.046071	5.173287	0.483730
H	1.016768	6.464938	0.427963
H	1.907905	5.045418	-0.338534

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	1.731221
Cl2	C16	1.728121
O3	C13	1.417870
O3	C6	1.404269
N4	C7	1.441817
N4	C11	1.368735
N4	C12	1.351394
N5	C17	1.367820
N5	C12	1.306565
C6	C7	1.533790
C6	C8	1.512933
C6	H20	1.097383
C7	H21	1.090394
C7	H22	1.089599
C8	C10	1.392562
C8	C9	1.390325
C9	C14	1.387011
C10	C15	1.383245
C10	H23	1.082286
C11	C17	1.362258
C11	H24	1.077421
C12	H25	1.079524
C13	C18	1.491443
C13	H27	1.098358
C13	H26	1.096265
C14	C16	1.382863
C14	H28	1.080990
C15	C16	1.385451
C15	H29	1.081072
C17	H30	1.078703
C18	C19	1.326004
C18	H31	1.085681
C19	H33	1.083205
C19	H32	1.082351

Solvation input


CPCM Dielectric	-0.02894495Eh
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	-1647.09656053	Eh
Nuclear Repulsion	1682.18444122	Eh
Electronic Energy	-3329.28100175	Eh
One Electron Energy	-5600.62708467	Eh
Two Electron Energy	2271.34608292	Eh
Potential Energy	-3289.70109729	Eh
Kinetic Energy	1642.60453676	Eh
Virial Ratio	2.00273470
Dispersion correction	-0.018239926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90262	10.72528	0.82267
y	22.03802	-19.77421	2.26380
z	7.08335	-6.34035	0.74299
μ [Debye]			6.40696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09656053	Eh
Final Single Point Energy	-1647.11480045
CPCM Dielectric	-0.02894495	Eh
Nuclear Repulsion	1682.18444122	Eh
Dispersion correction	-0.018239926	Eh

Report data

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