imazalil_CONF27_water

Title:	imazalil_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212493
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_CONF27_water
Cl	-0.610065	-0.892297	-2.168276
Cl	3.980480	-2.029842	0.318310
O	-0.882407	2.543889	0.512344
N	-2.404201	-0.755343	0.776047
N	-2.180961	-2.948015	0.672427
C	-1.090840	1.223485	0.080335
C	-2.089595	0.621365	1.074761
C	0.197174	0.429149	0.068255
C	0.485077	-0.557473	-0.867713
C	1.131040	0.639173	1.080090
C	-3.354195	-1.201408	-0.102253
C	-1.719725	-1.842016	1.195401
C	-0.235172	3.363121	-0.446960
C	1.643003	-1.319645	-0.805056
C	2.296761	-0.099878	1.169594
C	2.537578	-1.081449	0.221842
C	-3.204163	-2.554209	-0.146439
C	-0.107775	4.739610	0.111554
C	1.017410	5.441508	0.083148
H	-1.543676	1.220031	-0.919462
H	-1.684492	0.673828	2.086099
H	-3.012398	1.200253	1.056440
H	0.946601	1.402151	1.825037
H	-4.035933	-0.532537	-0.599876
H	-0.910756	-1.770006	1.905932
H	0.753471	2.967748	-0.709253
H	-0.830561	3.386739	-1.370178
H	1.837422	-2.083247	-1.544757
H	2.999863	0.088772	1.968207
H	-3.780423	-3.261742	-0.720865
H	-1.009668	5.183879	0.521617
H	1.057433	6.456305	0.455957
H	1.936311	5.036720	-0.324142

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	1.732890
Cl2	C16	1.729370
O3	C13	1.417857
O3	C6	1.404828
N4	C7	1.443444
N4	C11	1.368530
N4	C12	1.351008
N5	C17	1.368418
N5	C12	1.307469
C6	C7	1.532626
C6	C8	1.513306
C6	H20	1.097573
C7	H21	1.090718
C7	H22	1.089501
C8	C10	1.392848
C8	C9	1.390089
C9	C14	1.387669
C10	C15	1.383153
C10	H23	1.082173
C11	C17	1.361812
C11	H24	1.076933
C12	H25	1.079106
C13	C18	1.490936
C13	H27	1.098807
C13	H26	1.096600
C14	C16	1.382578
C14	H28	1.080761
C15	C16	1.385535
C15	H29	1.080613
C17	H30	1.078260
C18	C19	1.326465
C18	H31	1.085789
C19	H33	1.083567
C19	H32	1.081851

Solvation input


CPCM Dielectric	-0.02922081Eh
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	-1647.09651336	Eh
Nuclear Repulsion	1681.76013557	Eh
Electronic Energy	-3328.85664893	Eh
One Electron Energy	-5599.98168609	Eh
Two Electron Energy	2271.12503716	Eh
Potential Energy	-3289.69376225	Eh
Kinetic Energy	1642.59724889	Eh
Virial Ratio	2.00273912
Dispersion correction	-0.018226632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52529	11.38325	-0.14204
y	22.70688	-20.05822	2.64866
z	5.93353	-5.93436	-0.00083
μ [Debye]			6.74202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09651336	Eh
Final Single Point Energy	-1647.11473999
CPCM Dielectric	-0.02922081	Eh
Nuclear Repulsion	1681.76013557	Eh
Dispersion correction	-0.018226632	Eh

Report data

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