imazalil_CONF40_water

Title:	imazalil_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212480
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_CONF40_water
Cl	0.541697	0.235839	-2.870479
Cl	3.765919	-2.417216	0.470250
O	-1.179805	1.984617	0.781415
N	-2.428318	-0.669980	0.274083
N	-2.181963	-2.621199	1.276375
C	-0.966293	1.216545	-0.378748
C	-2.205739	0.371533	-0.698495
C	0.240093	0.336462	-0.172175
C	0.971330	-0.173335	-1.240227
C	0.629079	-0.050974	1.107391
C	-2.929352	-0.522086	1.538857
C	-1.973275	-1.938754	0.181402
C	-1.672244	3.281499	0.533556
C	2.056628	-1.016952	-1.061603
C	1.704115	-0.896436	1.319330
C	2.412312	-1.369490	0.227889
C	-2.776111	-1.738080	2.136110
C	-0.613580	4.262419	0.142800
C	0.693137	4.034578	0.123314
H	-0.796402	1.868586	-1.243398
H	-3.086682	1.012013	-0.752604
H	-2.096354	-0.093320	-1.677921
H	0.083990	0.310953	1.967541
H	-3.361277	0.400304	1.886943
H	-1.517695	-2.317940	-0.720604
H	-2.459898	3.274506	-0.231617
H	-2.157934	3.619038	1.453679
H	2.610590	-1.386993	-1.912615
H	1.981852	-1.178144	2.325135
H	-3.071770	-2.024194	3.133031
H	-0.992854	5.240916	-0.134612
H	1.387096	4.810618	-0.170613
H	1.127547	3.081124	0.397426

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	1.734857
Cl2	C16	1.728792
O3	C13	1.409196
O3	C6	1.407658
N4	C7	1.442289
N4	C11	1.368415
N4	C12	1.351089
N5	C17	1.368231
N5	C12	1.307000
C6	C7	1.533789
C6	C8	1.507510
C6	H20	1.096193
C7	H21	1.090506
C7	H22	1.089646
C8	C10	1.392374
C8	C9	1.391163
C9	C14	1.386170
C10	C15	1.383989
C10	H23	1.080727
C11	C17	1.363391
C11	H24	1.076349
C12	H25	1.079328
C13	C18	1.495214
C13	H26	1.098152
C13	H27	1.093825
C14	C16	1.383323
C14	H28	1.080752
C15	C16	1.384401
C15	H29	1.080806
C17	H30	1.078484
C18	C19	1.326575
C18	H31	1.085478
C19	H33	1.083016
C19	H32	1.081763

Solvation input


CPCM Dielectric	-0.02909281Eh
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	-1647.09582773	Eh
Nuclear Repulsion	1698.80694862	Eh
Electronic Energy	-3345.90277635	Eh
One Electron Energy	-5634.16322487	Eh
Two Electron Energy	2288.26044852	Eh
Potential Energy	-3289.69480476	Eh
Kinetic Energy	1642.59897703	Eh
Virial Ratio	2.00273764
Dispersion correction	-0.019213423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53808	16.57100	-0.96708
y	18.71627	-16.08457	2.63169
z	7.34262	-8.31625	-0.97363
μ [Debye]			7.54405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09582773	Eh
Final Single Point Energy	-1647.11504115
CPCM Dielectric	-0.02909281	Eh
Nuclear Repulsion	1698.80694862	Eh
Dispersion correction	-0.019213423	Eh

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