imazalil_CONF21_water

Title:	imazalil_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212497
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_CONF21_water
Cl	0.639530	-0.321342	-3.177390
Cl	3.838502	-2.203920	0.673930
O	-1.271063	2.057674	0.001098
N	-2.400062	-0.591397	0.229871
N	-2.127509	-2.115881	1.802793
C	-0.969118	1.059617	-0.933222
C	-2.172063	0.118330	-1.005740
C	0.277931	0.290377	-0.555818
C	1.046678	-0.392181	-1.491860
C	0.647224	0.170546	0.781275
C	-3.005013	-0.100392	1.355263
C	-1.874169	-1.791440	0.562560
C	-0.426188	3.181966	-0.052737
C	2.144697	-1.158695	-1.133055
C	1.735446	-0.588178	1.173981
C	2.476302	-1.247136	0.207258
C	-2.835203	-1.059018	2.308674
C	-0.672448	4.074561	1.113033
C	-1.468853	3.816308	2.142445
H	-0.850880	1.495254	-1.934072
H	-3.065031	0.686872	-1.263890
H	-2.018999	-0.610263	-1.800982
H	0.067281	0.678056	1.541505
H	-3.509245	0.850531	1.372429
H	-1.331385	-2.395953	-0.148241
H	0.634290	2.893431	-0.055689
H	-0.587378	3.741524	-0.984936
H	2.724052	-1.675345	-1.885196
H	1.994297	-0.666697	2.220463
H	-3.190897	-1.045581	3.326860
H	-0.123780	5.010043	1.077558
H	-1.576466	4.530662	2.948099
H	-2.033140	2.897174	2.232636

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	1.735454
Cl2	C16	1.728817
O3	C13	1.407389
O3	C6	1.400087
N4	C7	1.443063
N4	C11	1.368780
N4	C12	1.351795
N5	C17	1.368834
N5	C12	1.306760
C6	C7	1.529169
C6	C8	1.513042
C6	H20	1.097935
C7	H21	1.089621
C7	H22	1.089351
C8	C10	1.392320
C8	C9	1.390335
C9	C14	1.386337
C10	C15	1.383513
C10	H23	1.082520
C11	C17	1.362641
C11	H24	1.076475
C12	H25	1.079485
C13	C18	1.488754
C13	H27	1.099128
C13	H26	1.099034
C14	C16	1.383554
C14	H28	1.080877
C15	C16	1.384791
C15	H29	1.080876
C17	H30	1.078611
C18	C19	1.326893
C18	H31	1.085091
C19	H33	1.082295
C19	H32	1.082109

Solvation input


CPCM Dielectric	-0.02631529Eh
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	-1647.09708724	Eh
Nuclear Repulsion	1693.15561837	Eh
Electronic Energy	-3340.25270561	Eh
One Electron Energy	-5622.54868563	Eh
Two Electron Energy	2282.29598002	Eh
Potential Energy	-3289.69450801	Eh
Kinetic Energy	1642.59742077	Eh
Virial Ratio	2.00273936
Dispersion correction	-0.019074908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.15566	18.12217	-0.03349
y	18.83219	-16.78438	2.04782
z	9.60180	-11.14948	-1.54768
μ [Debye]			6.52505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09708724	Eh
Final Single Point Energy	-1647.11616215
CPCM Dielectric	-0.02631529	Eh
Nuclear Repulsion	1693.15561837	Eh
Dispersion correction	-0.019074908	Eh

Report data

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