imazalil_CONF8_water

Title:	imazalil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212455
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_CONF8_water
Cl	0.699818	0.404787	-2.828832
Cl	3.703082	-2.628068	0.395059
O	-1.123719	1.969963	0.868431
N	-2.405267	-0.606185	0.224476
N	-2.920789	-1.643546	2.101746
C	-0.858040	1.252743	-0.310937
C	-2.123977	0.480112	-0.682670
C	0.315381	0.312150	-0.141852
C	1.063187	-0.142239	-1.222641
C	0.642396	-0.189667	1.114523
C	-1.990621	-1.902380	0.080098
C	-2.938048	-0.502443	1.462450
C	-0.212037	3.015928	1.127962
C	2.105859	-1.043862	-1.076798
C	1.676803	-1.090449	1.295347
C	2.402600	-1.507937	0.192474
C	-2.327057	-2.527254	1.242526
C	-0.483897	4.271647	0.362468
C	-1.538832	4.517844	-0.403282
H	-0.660488	1.942171	-1.140585
H	-2.973836	1.162780	-0.703625
H	-2.020954	0.072049	-1.686506
H	0.076833	0.129497	1.979675
H	-1.513775	-2.257588	-0.818385
H	-3.348558	0.421348	1.838048
H	-0.268353	3.227660	2.199420
H	0.823174	2.701209	0.943064
H	2.672290	-1.373438	-1.936416
H	1.908761	-1.461025	2.283855
H	-2.174895	-3.562479	1.503814
H	0.279812	5.033868	0.483627
H	-1.642235	5.466646	-0.912859
H	-2.335763	3.800983	-0.557964

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	1.735259
Cl2	C16	1.728290
O3	C13	1.411582
O3	C6	1.405667
N4	C7	1.442941
N4	C11	1.368539
N4	C12	1.351739
N5	C17	1.368107
N5	C12	1.308095
C6	C7	1.528967
C6	C8	1.513348
C6	H20	1.096656
C7	H21	1.090291
C7	H22	1.088492
C8	C10	1.391847
C8	C9	1.390607
C9	C14	1.386131
C10	C15	1.383511
C10	H23	1.081765
C11	C17	1.361946
C11	H24	1.077417
C12	H25	1.078416
C13	C18	1.495566
C13	H27	1.097678
C13	H26	1.093629
C14	C16	1.383645
C14	H28	1.080929
C15	C16	1.384704
C15	H29	1.080870
C17	H30	1.078478
C18	C19	1.326602
C18	H31	1.085777
C19	H33	1.083012
C19	H32	1.081936

Solvation input


CPCM Dielectric	-0.02657036Eh
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	-1647.09661933	Eh
Nuclear Repulsion	1694.04656821	Eh
Electronic Energy	-3341.14318754	Eh
One Electron Energy	-5624.27812827	Eh
Two Electron Energy	2283.13494073	Eh
Potential Energy	-3289.69254591	Eh
Kinetic Energy	1642.59592659	Eh
Virial Ratio	2.00273999
Dispersion correction	-0.019032109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47793	17.19697	0.71904
y	17.49961	-15.87858	1.62102
z	6.54536	-7.87542	-1.33006
μ [Debye]			5.63441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09661933	Eh
Final Single Point Energy	-1647.11565144
CPCM Dielectric	-0.02657036	Eh
Nuclear Repulsion	1694.04656821	Eh
Dispersion correction	-0.019032109	Eh

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