imazalil_CONF53_water

Title:	imazalil_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212470
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_CONF53_water
Cl	0.696044	-1.130803	-2.128080
Cl	5.223972	-0.714357	0.690975
O	-1.122383	1.274954	1.079245
N	-2.868688	-0.911307	0.436461
N	-4.767675	-0.628509	-0.651738
C	-0.711065	0.233560	0.230634
C	-1.443319	-1.052103	0.621951
C	0.780622	0.023078	0.329433
C	1.499991	-0.607212	-0.681955
C	1.485594	0.414968	1.462980
C	-3.770393	-0.436803	1.348282
C	-3.513820	-0.987976	-0.748206
C	-1.872309	2.308795	0.457599
C	2.862993	-0.839421	-0.589360
C	2.847046	0.195036	1.588288
C	3.524130	-0.431842	0.556039
C	-4.937848	-0.281744	0.661058
C	-1.083080	3.055135	-0.569379
C	-1.473426	3.187346	-1.831059
H	-0.959850	0.468356	-0.811791
H	-1.093898	-1.892827	0.022823
H	-1.246021	-1.296857	1.665455
H	0.966452	0.908123	2.272483
H	-3.512967	-0.270140	2.380357
H	-3.022715	-1.329653	-1.646987
H	-2.798002	1.919694	0.015255
H	-2.162243	2.978304	1.270364
H	3.393925	-1.327443	-1.394507
H	3.367677	0.510744	2.481273
H	-5.888117	0.056097	1.042982
H	-0.154466	3.510198	-0.235539
H	-0.896237	3.754273	-2.549868
H	-2.395619	2.742389	-2.190010

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	1.735441
Cl2	C16	1.728434
O3	C13	1.420444
O3	C6	1.404929
N4	C7	1.444267
N4	C11	1.367349
N4	C12	1.351114
N5	C17	1.368444
N5	C12	1.307928
C6	C7	1.530443
C6	C8	1.509700
C6	H20	1.097120
C7	H21	1.089893
C7	H22	1.089831
C8	C9	1.392000
C8	C10	1.391220
C9	C14	1.385738
C10	C15	1.384783
C10	H23	1.080743
C11	C17	1.363551
C11	H24	1.076672
C12	H25	1.079692
C13	C18	1.494854
C13	H26	1.097258
C13	H27	1.092195
C14	C16	1.383894
C14	H28	1.080887
C15	C16	1.384542
C15	H29	1.080810
C17	H30	1.078431
C18	C19	1.327285
C18	H31	1.086672
C19	H33	1.085022
C19	H32	1.082238

Solvation input


CPCM Dielectric	-0.02446484Eh
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	-1647.09570963	Eh
Nuclear Repulsion	1652.23554449	Eh
Electronic Energy	-3299.33125412	Eh
One Electron Energy	-5540.61268323	Eh
Two Electron Energy	2241.28142911	Eh
Potential Energy	-3289.68802191	Eh
Kinetic Energy	1642.59231228	Eh
Virial Ratio	2.00274164
Dispersion correction	-0.017864207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.34701	24.62898	1.28197
y	12.49651	-12.15198	0.34453
z	4.13263	-3.14770	0.98493
μ [Debye]			4.20145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09570963	Eh
Final Single Point Energy	-1647.11357384
CPCM Dielectric	-0.02446484	Eh
Nuclear Repulsion	1652.23554449	Eh
Dispersion correction	-0.017864207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License