imazalil_CONF55_octanol

Title:	imazalil_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212542
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_CONF55_octanol
Cl	0.745528	-1.139824	-2.131253
Cl	5.207211	-0.637296	0.779445
O	-1.142665	1.305414	1.014846
N	-2.892657	-0.875924	0.448854
N	-4.859818	-0.679800	-0.525004
C	-0.726855	0.254447	0.183223
C	-1.463947	-1.029366	0.582091
C	0.764255	0.048502	0.311895
C	1.511363	-0.589209	-0.674337
C	1.441599	0.461791	1.455358
C	-3.757414	-0.430255	1.408988
C	-3.604377	-0.999720	-0.694228
C	-1.937005	2.307884	0.398503
C	2.874591	-0.805980	-0.548315
C	2.801594	0.256956	1.613479
C	3.507597	-0.376432	0.604881
C	-4.967901	-0.321663	0.788818
C	-1.204015	3.046989	-0.675803
C	-1.632568	3.122280	-1.929269
H	-0.959973	0.476498	-0.865268
H	-1.139446	-1.865294	-0.037694
H	-1.234857	-1.287992	1.616059
H	0.898157	0.961736	2.244958
H	-3.445667	-0.242822	2.422718
H	-3.154292	-1.337056	-1.616352
H	-2.872056	1.893054	0.003307
H	-2.208020	2.990536	1.206891
H	3.428296	-1.298860	-1.335395
H	3.299695	0.590546	2.513233
H	-5.906834	-0.011124	1.220756
H	-0.282489	3.542056	-0.383475
H	-1.095177	3.683230	-2.683458
H	-2.546414	2.634140	-2.250263

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	1.735593
Cl2	C16	1.728355
O3	C13	1.419789
O3	C6	1.403220
N4	C7	1.443090
N4	C11	1.366851
N4	C12	1.352223
N5	C17	1.366043
N5	C12	1.306567
C6	C7	1.533159
C6	C8	1.510754
C6	H20	1.096806
C7	H22	1.090165
C7	H21	1.090050
C8	C9	1.391941
C8	C10	1.391801
C9	C14	1.386096
C10	C15	1.384394
C10	H23	1.081084
C11	C17	1.364435
C11	H24	1.077017
C12	H25	1.080132
C13	C18	1.495889
C13	H26	1.096624
C13	H27	1.092224
C14	C16	1.383860
C14	H28	1.081210
C15	C16	1.384518
C15	H29	1.081177
C17	H30	1.079166
C18	C19	1.326840
C18	H31	1.086166
C19	H33	1.084635
C19	H32	1.082707

Solvation input


CPCM Dielectric	-0.02122092Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10508290	Eh
Nuclear Repulsion	1648.83729728	Eh
Electronic Energy	-3295.94238018	Eh
One Electron Energy	-5533.79484814	Eh
Two Electron Energy	2237.85246796	Eh
Potential Energy	-3289.69192211	Eh
Kinetic Energy	1642.58683921	Eh
Virial Ratio	2.00275069
Dispersion correction	-0.017735853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85241	25.09620	1.24379
y	12.23881	-11.85726	0.38155
z	3.64330	-2.80714	0.83616
μ [Debye]			3.93097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1050829	Eh
Final Single Point Energy	-1647.12281875
CPCM Dielectric	-0.02122092	Eh
Nuclear Repulsion	1648.83729728	Eh
Dispersion correction	-0.017735853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License