imazalil_CONF58_water

Title:	imazalil_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437076
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_CONF58_water
Cl	0.573399	0.848309	2.560998
Cl	3.735454	-2.211963	-0.451629
O	-1.091799	2.449242	0.616258
N	-2.508311	-0.864748	0.127935
N	-2.118589	-2.996578	-0.287122
C	-1.213513	1.205595	-0.022470
C	-2.323816	0.443224	0.708137
C	0.068267	0.403339	-0.082913
C	0.906082	0.167376	1.003762
C	0.411633	-0.196895	-1.290295
C	-3.092454	-1.137617	-1.078959
C	-1.919378	-2.007092	0.543323
C	-0.191364	3.348503	-0.010123
C	2.035785	-0.629248	0.900485
C	1.525318	-1.007719	-1.425351
C	2.330513	-1.213737	-0.319058
C	-2.849058	-2.458462	-1.310594
C	-0.639933	3.743918	-1.381230
C	0.078810	3.541039	-2.477662
H	-1.545530	1.345117	-1.060533
H	-2.093198	0.322650	1.765712
H	-3.256236	1.002387	0.636813
H	-0.216918	-0.027023	-2.155796
H	-3.629405	-0.392628	-1.642391
H	-1.375599	-2.065855	1.473238
H	-0.156763	4.223195	0.641984
H	0.823298	2.935191	-0.049536
H	2.670116	-0.792155	1.760514
H	1.757463	-1.464090	-2.377176
H	-3.171244	-3.048673	-2.153248
H	-1.612203	4.222291	-1.453527
H	-0.267906	3.864886	-3.450628
H	1.052717	3.065915	-2.441869

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	1.731858
Cl2	C16	1.728551
O3	C6	1.403369
O3	C13	1.418382
N4	C12	1.350681
N4	C11	1.368311
N4	C7	1.442728
N5	C12	1.307060
N5	C17	1.367717
C6	C7	1.532243
C6	H20	1.098761
C6	C8	1.513350
C7	H21	1.089122
C7	H22	1.089568
C8	C9	1.392291
C8	C10	1.391385
C9	C14	1.386184
C10	C15	1.384186
C10	H23	1.083063
C11	C17	1.362912
C11	H24	1.077395
C12	H25	1.078838
C13	H27	1.096321
C13	H26	1.091571
C13	C18	1.495828
C14	C16	1.384116
C14	H28	1.081002
C15	H29	1.080804
C15	C16	1.383715
C17	H30	1.078062
C18	H31	1.085991
C18	C19	1.326618
C19	H32	1.082475
C19	H33	1.084213

Solvation input


CPCM Dielectric	-0.02803692Eh
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	-1647.09443807	Eh
Nuclear Repulsion	1706.20818178	Eh
Electronic Energy	-3353.30261986	Eh
One Electron Energy	-5648.89242676	Eh
Two Electron Energy	2295.58980690	Eh
Potential Energy	-3289.71167680	Eh
Kinetic Energy	1642.61723873	Eh
Virial Ratio	2.00272565
Dispersion correction	-0.019430753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.19480	15.79116	-0.40363
y	14.20248	-11.97594	2.22654
z	-12.56843	11.69952	-0.86891
μ [Debye]			6.16113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09443807	Eh
Final Single Point Energy	-1647.11386883
CPCM Dielectric	-0.02803692	Eh
Nuclear Repulsion	1706.20818178	Eh
Dispersion correction	-0.019430753	Eh

Report data

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