imazalil_CONF17_gas

Title:	imazalil_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212633
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_CONF17_gas
Cl	0.458239	-0.135974	-3.245879
Cl	3.953971	-2.192357	0.241779
O	-1.209432	2.042234	0.195613
N	-2.402972	-0.557831	0.344408
N	-2.948661	-0.989276	2.438054
C	-0.981156	1.104608	-0.814749
C	-2.208262	0.190642	-0.868006
C	0.279862	0.304365	-0.571880
C	0.986571	-0.305649	-1.601741
C	0.740244	0.102097	0.726100
C	-1.921545	-1.809512	0.624345
C	-3.004050	-0.113440	1.476869
C	-0.371944	3.167017	0.149641
C	2.117031	-1.073058	-1.368597
C	1.864055	-0.659492	0.989745
C	2.548923	-1.240978	-0.064651
C	-2.273518	-2.054049	1.918702
C	-0.488735	3.964119	1.404219
C	-1.180062	3.625770	2.482827
H	-0.913572	1.601295	-1.793457
H	-3.094795	0.798111	-1.057733
H	-2.107772	-0.502721	-1.702942
H	0.202913	0.548409	1.552503
H	-1.385251	-2.394805	-0.103510
H	-3.473575	0.856906	1.529915
H	0.680448	2.876840	0.013267
H	-0.627229	3.799886	-0.714217
H	2.648866	-1.529784	-2.190923
H	2.198864	-0.804485	2.006907
H	-2.081279	-2.941553	2.500216
H	0.068169	4.895528	1.392992
H	-1.193605	4.267541	3.352557
H	-1.745138	2.706474	2.549586

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	1.735256
Cl2	C16	1.724292
O3	C13	1.403081
O3	C6	1.397170
N4	C7	1.438079
N4	C11	1.369979
N4	C12	1.356925
N5	C17	1.363556
N5	C12	1.301550
C6	C7	1.530999
C6	C8	1.513123
C6	H20	1.099607
C7	H21	1.091309
C7	H22	1.089940
C8	C10	1.391983
C8	C9	1.390025
C9	C14	1.386078
C10	C15	1.382924
C10	H23	1.082063
C11	C17	1.363467
C11	H24	1.077011
C12	H25	1.079277
C13	C18	1.490965
C13	H27	1.100883
C13	H26	1.100150
C14	C16	1.383836
C14	H28	1.080586
C15	C16	1.385251
C15	H29	1.080620
C17	H30	1.078322
C18	C19	1.325069
C18	H31	1.085261
C19	H33	1.081144
C19	H32	1.080964

Total SCF energy

	Value	Units
Total Energy	-1647.08376120	Eh
Nuclear Repulsion	1686.89289996	Eh
Electronic Energy	-3333.97666116	Eh
One Electron Energy	-5609.86044345	Eh
Two Electron Energy	2275.88378229	Eh
Potential Energy	-3289.70442647	Eh
Kinetic Energy	1642.62066527	Eh
Virial Ratio	2.00271706
Dispersion correction	-0.018816710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28026	16.75455	0.47429
y	16.26340	-15.44323	0.82017
z	11.04354	-12.27469	-1.23115
μ [Debye]			3.94868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.0837612	Eh
Final Single Point Energy	-1647.10257791
Nuclear Repulsion	1686.89289996	Eh
Dispersion correction	-0.018816710	Eh

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