imazalil_CONF77_water

Title:	imazalil_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212456
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_CONF77_water
Cl	0.713898	-0.223146	-3.093420
Cl	3.631450	-2.926691	0.482449
O	-0.632916	2.131710	0.369273
N	-2.240870	-0.336118	0.207023
N	-2.737730	-0.897178	2.282634
C	-0.565808	1.231661	-0.705840
C	-1.907152	0.512016	-0.911458
C	0.527431	0.233091	-0.420806
C	1.138903	-0.498894	-1.433078
C	0.910309	-0.048952	0.887559
C	-1.927962	-1.662454	0.338287
C	-2.701074	0.075541	1.408754
C	-1.203220	3.386850	0.045476
C	2.096055	-1.467915	-1.175475
C	1.860006	-1.012477	1.178898
C	2.444856	-1.715769	0.139962
C	-2.251890	-1.990974	1.619682
C	-1.134578	4.260437	1.252134
C	-2.154469	4.981189	1.698626
H	-0.343782	1.769440	-1.637362
H	-2.706675	1.238739	-1.061716
H	-1.871217	-0.098677	-1.812127
H	0.456905	0.487737	1.708507
H	-1.525255	-2.243032	-0.474721
H	-3.022963	1.089634	1.584909
H	-0.638407	3.845475	-0.778185
H	-2.241974	3.290934	-0.292073
H	2.555572	-2.014522	-1.986674
H	2.132446	-1.209798	2.205863
H	-2.161957	-2.954825	2.094452
H	-0.170494	4.322633	1.747313
H	-2.047616	5.639538	2.550150
H	-3.129554	4.950559	1.227205

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	1.735915
Cl2	C16	1.729634
O3	C13	1.416145
O3	C6	1.403731
N4	C7	1.442809
N4	C11	1.369054
N4	C12	1.351077
N5	C17	1.368187
N5	C12	1.308125
C6	C7	1.536025
C6	C8	1.507832
C6	H20	1.098287
C7	H21	1.090844
C7	H22	1.088780
C8	C10	1.392107
C8	C9	1.390825
C9	C14	1.386182
C10	C15	1.383901
C10	H23	1.080540
C11	C17	1.361921
C11	H24	1.077138
C12	H25	1.078438
C13	C18	1.491271
C13	H26	1.098985
C13	H27	1.096426
C14	C16	1.383282
C14	H28	1.080731
C15	C16	1.384217
C15	H29	1.080655
C17	H30	1.078194
C18	C19	1.326279
C18	H31	1.085601
C19	H33	1.083497
C19	H32	1.081635

Solvation input


CPCM Dielectric	-0.02901300Eh
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	-1647.09544984	Eh
Nuclear Repulsion	1673.84055243	Eh
Electronic Energy	-3320.93600227	Eh
One Electron Energy	-5583.99660243	Eh
Two Electron Energy	2263.06060016	Eh
Potential Energy	-3289.69537673	Eh
Kinetic Energy	1642.59992689	Eh
Virial Ratio	2.00273683
Dispersion correction	-0.018199847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70557	19.60202	-0.10355
y	21.28566	-19.79159	1.49407
z	8.26967	-10.27550	-2.00583
μ [Debye]			6.36279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09544984	Eh
Final Single Point Energy	-1647.11364969
CPCM Dielectric	-0.029013	Eh
Nuclear Repulsion	1673.84055243	Eh
Dispersion correction	-0.018199847	Eh

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