imazalil_CONF14_gas

Title:	imazalil_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437180
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF14_gas
Cl	0.736911	-1.209669	-2.057741
Cl	5.259721	-0.763487	0.764066
O	-1.069930	1.328162	1.069321
N	-2.854733	-0.818706	0.413342
N	-4.749703	-0.837832	-0.717921
C	-0.658982	0.272829	0.247627
C	-1.447216	-0.966522	0.673503
C	0.828594	0.020692	0.360235
C	1.542705	-0.650033	-0.628148
C	1.534100	0.431933	1.486149
C	-3.779598	-0.179009	1.192474
C	-3.495148	-1.183252	-0.725503
C	-1.037595	2.604018	0.457176
C	2.901307	-0.898037	-0.518216
C	2.891327	0.198484	1.624514
C	3.567892	-0.466394	0.615490
C	-4.940794	-0.208088	0.476088
C	-2.055893	2.733506	-0.632030
C	-1.767581	3.122798	-1.866281
H	-0.907094	0.479504	-0.801848
H	-1.084690	-1.841164	0.132994
H	-1.289801	-1.157459	1.736645
H	1.005538	0.956370	2.270485
H	-3.535415	0.226290	2.158837
H	-2.986072	-1.707555	-1.521195
H	-1.251725	3.313340	1.259931
H	-0.035612	2.840105	0.074512
H	3.428885	-1.417007	-1.305639
H	3.417885	0.531567	2.507644
H	-5.904784	0.181796	0.762061
H	-3.079215	2.488931	-0.362642
H	-2.533039	3.224252	-2.623066
H	-0.753956	3.360911	-2.167048

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	1.733849
Cl2	C16	1.724130
O3	C6	1.399209
O3	C13	1.415477
N4	C11	1.368077
N4	C7	1.438971
N4	C12	1.356463
N5	C12	1.301261
N5	C17	1.363360
C6	H20	1.098031
C6	C8	1.512989
C6	C7	1.529272
C7	H22	1.091562
C7	H21	1.090217
C8	C9	1.391664
C8	C10	1.390877
C9	C14	1.385421
C10	H23	1.081478
C10	C15	1.384091
C11	H24	1.075988
C11	C17	1.364709
C12	H25	1.080360
C13	H27	1.098243
C13	H26	1.092431
C13	C18	1.496686
C14	H28	1.080603
C14	C16	1.384175
C15	C16	1.384894
C15	H29	1.080799
C17	H30	1.078456
C18	H31	1.086082
C18	C19	1.325914
C19	H32	1.081176
C19	H33	1.083787

Total SCF energy

	Value	Units
Total Energy	-1647.08514447	Eh
Nuclear Repulsion	1649.10968573	Eh
Electronic Energy	-3296.19483020	Eh
One Electron Energy	-5534.25784438	Eh
Two Electron Energy	2238.06301418	Eh
Potential Energy	-3289.70658730	Eh
Kinetic Energy	1642.62144283	Eh
Virial Ratio	2.00271743
Dispersion correction	-0.017767252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73652	23.91683	1.18031
y	13.50972	-12.91758	0.59214
z	3.65983	-3.00209	0.65774
μ [Debye]			3.74982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08514447	Eh
Final Single Point Energy	-1647.10291173
Nuclear Repulsion	1649.10968573	Eh
Dispersion correction	-0.017767252	Eh

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