imazalil_CONF105_water

Title:	imazalil_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212515
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_CONF105_water
Cl	0.511831	0.466234	2.548883
Cl	5.258509	-0.776226	0.457953
O	-1.177258	1.247470	0.163624
N	-2.841724	-1.074169	-0.241067
N	-4.563877	-1.326635	-1.597458
C	-0.658910	0.054028	-0.364215
C	-1.468531	-1.108547	0.203910
C	0.820536	-0.129028	-0.097071
C	1.426414	0.023318	1.148049
C	1.640728	-0.486907	-1.162916
C	-3.866477	-0.344903	0.295041
C	-3.309026	-1.625943	-1.382257
C	-0.703608	2.416795	-0.462684
C	2.787642	-0.172635	1.327568
C	3.001239	-0.695464	-1.016191
C	3.562383	-0.532743	0.238269
C	-4.921626	-0.521817	-0.550309
C	-1.372563	2.740426	-1.761544
C	-2.472179	2.174943	-2.242772
H	-0.785298	0.030731	-1.455731
H	-1.026930	-2.047369	-0.127747
H	-1.451546	-1.109017	1.292704
H	1.199634	-0.602220	-2.145031
H	-3.764722	0.210729	1.211536
H	-2.691769	-2.252860	-2.007771
H	-0.870572	3.238472	0.239908
H	0.382568	2.379245	-0.616654
H	3.233157	-0.046517	2.304382
H	3.608022	-0.970608	-1.867214
H	-5.916709	-0.116353	-0.457907
H	-0.888354	3.533088	-2.323790
H	-2.888621	2.492078	-3.189626
H	-3.007062	1.391866	-1.718845

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	1.730599
Cl2	C16	1.727538
O3	C13	1.408519
O3	C6	1.404138
N4	C7	1.443899
N4	C11	1.367245
N4	C12	1.350978
N5	C17	1.368297
N5	C12	1.307879
C6	C7	1.526379
C6	C8	1.514475
C6	H20	1.099056
C7	H21	1.089217
C7	H22	1.088927
C8	C9	1.393062
C8	C10	1.391696
C9	C14	1.386927
C10	C15	1.384202
C10	H23	1.082779
C11	C17	1.363545
C11	H24	1.076589
C12	H25	1.079490
C13	C18	1.496421
C13	H27	1.097677
C13	H26	1.093922
C14	C16	1.384368
C14	H28	1.080997
C15	C16	1.383846
C15	H29	1.080801
C17	H30	1.078485
C18	C19	1.326841
C18	H31	1.085768
C19	H33	1.083425
C19	H32	1.081911

Solvation input


CPCM Dielectric	-0.02859421Eh
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	-1647.09421652	Eh
Nuclear Repulsion	1658.03866989	Eh
Electronic Energy	-3305.13288641	Eh
One Electron Energy	-5552.14049725	Eh
Two Electron Energy	2247.00761084	Eh
Potential Energy	-3289.69638340	Eh
Kinetic Energy	1642.60216687	Eh
Virial Ratio	2.00273472
Dispersion correction	-0.018180083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.77174	23.77143	1.99969
y	6.06641	-5.78171	0.28470
z	-14.32291	14.31729	-0.00562
μ [Debye]			5.13409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09421652	Eh
Final Single Point Energy	-1647.11239661
CPCM Dielectric	-0.02859421	Eh
Nuclear Repulsion	1658.03866989	Eh
Dispersion correction	-0.018180083	Eh

Report data

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