imazalil_CONF2_water

Title:	imazalil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212499
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_CONF2_water
Cl	-0.478030	-0.272303	-2.118372
Cl	4.087811	-1.681628	0.267430
O	-1.044882	2.493369	1.152866
N	-2.406962	-0.870804	0.794649
N	-3.224964	-2.430558	-0.534180
C	-1.174650	1.249876	0.507332
C	-2.179565	0.445566	1.339535
C	0.147588	0.524406	0.403653
C	0.536917	-0.197701	-0.717680
C	1.016547	0.531905	1.490919
C	-1.666556	-1.999634	1.019598
C	-3.312587	-1.182090	-0.158788
C	-0.707009	3.562061	0.281846
C	1.744060	-0.877179	-0.775899
C	2.225917	-0.139890	1.468730
C	2.579062	-0.839018	0.326034
C	-2.191999	-2.950187	0.196834
C	0.669344	3.449916	-0.293597
C	0.913510	3.379521	-1.595494
H	-1.600966	1.391277	-0.492658
H	-1.831149	0.348535	2.368321
H	-3.130963	0.976268	1.363195
H	0.747923	1.082956	2.382707
H	-0.864649	-2.032845	1.738033
H	-4.024383	-0.458889	-0.526839
H	-1.445085	3.641388	-0.525988
H	-0.787675	4.466873	0.887967
H	2.023879	-1.424330	-1.665213
H	2.881249	-0.114731	2.328007
H	-1.885534	-3.979682	0.099068
H	1.492224	3.438362	0.414571
H	1.923320	3.317797	-1.980003
H	0.114231	3.379006	-2.327452

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	1.731364
Cl2	C16	1.729089
O3	C13	1.419485
O3	C6	1.407064
N4	C7	1.442720
N4	C11	1.368598
N4	C12	1.351332
N5	C17	1.367996
N5	C12	1.306625
C6	C7	1.532753
C6	C8	1.511744
C6	H20	1.096230
C7	H21	1.090509
C7	H22	1.089662
C8	C10	1.391867
C8	C9	1.389390
C9	C14	1.386461
C10	C15	1.383610
C10	H23	1.082175
C11	C17	1.362564
C11	H24	1.077175
C12	H25	1.079414
C13	C18	1.496014
C13	H26	1.097107
C13	H27	1.092051
C14	C16	1.383091
C14	H28	1.080996
C15	C16	1.385368
C15	H29	1.080949
C17	H30	1.078582
C18	C19	1.326465
C18	H31	1.085710
C19	H33	1.083794
C19	H32	1.082300

Solvation input


CPCM Dielectric	-0.02891269Eh
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	-1647.09564251	Eh
Nuclear Repulsion	1720.50791016	Eh
Electronic Energy	-3367.60355267	Eh
One Electron Energy	-5677.49724354	Eh
Two Electron Energy	2309.89369087	Eh
Potential Energy	-3289.70706844	Eh
Kinetic Energy	1642.61142593	Eh
Virial Ratio	2.00272993
Dispersion correction	-0.020145871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20595	11.78171	0.57576
y	15.87393	-13.72861	2.14532
z	6.22639	-5.01976	1.20663
μ [Debye]			6.42520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09564251	Eh
Final Single Point Energy	-1647.11578839
CPCM Dielectric	-0.02891269	Eh
Nuclear Repulsion	1720.50791016	Eh
Dispersion correction	-0.020145871	Eh

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