imazalil_CONF46_gas

Title:	imazalil_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212612
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_CONF46_gas
Cl	0.566794	0.701411	-2.855751
Cl	3.937536	-1.904051	0.378162
O	-1.562251	1.866557	0.809000
N	-2.493831	-0.816331	0.257814
N	-3.056214	-1.805827	2.147806
C	-1.181502	1.194371	-0.360071
C	-2.311996	0.226819	-0.716190
C	0.125321	0.452574	-0.187360
C	0.970787	0.170468	-1.254171
C	0.492718	-0.036484	1.063143
C	-1.962718	-2.077876	0.212593
C	-3.133148	-0.709276	1.450081
C	-0.822451	3.041472	1.081808
C	2.144934	-0.549672	-1.096420
C	1.656501	-0.758829	1.251525
C	2.479631	-1.007872	0.165507
C	-2.324651	-2.668606	1.386901
C	-1.134105	4.144505	0.119458
C	-0.225237	4.739717	-0.640353
H	-1.093401	1.898160	-1.197927
H	-3.241402	0.789802	-0.819316
H	-2.101783	-0.229341	-1.683775
H	-0.154711	0.146290	1.910519
H	-1.388656	-2.428507	-0.628578
H	-3.640460	0.195344	1.747057
H	-1.106389	3.334175	2.095231
H	0.256901	2.844099	1.091726
H	2.783878	-0.748169	-1.944991
H	1.915329	-1.132027	2.232088
H	-2.102837	-3.670085	1.719216
H	-2.172290	4.457796	0.066718
H	-0.482793	5.548072	-1.310826
H	0.817319	4.445822	-0.614798

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	1.734984
Cl2	C16	1.724484
O3	C13	1.414975
O3	C6	1.401260
N4	C7	1.438718
N4	C11	1.369533
N4	C12	1.357088
N5	C17	1.363286
N5	C12	1.301984
C6	C7	1.530031
C6	C8	1.512573
C6	H20	1.097763
C7	H21	1.091504
C7	H22	1.090180
C8	C10	1.392091
C8	C9	1.390137
C9	C14	1.386401
C10	C15	1.382628
C10	H23	1.081950
C11	C17	1.363436
C11	H24	1.077060
C12	H25	1.078841
C13	C18	1.496639
C13	H27	1.097294
C13	H26	1.092393
C14	C16	1.383629
C14	H28	1.080612
C15	C16	1.385280
C15	H29	1.080635
C17	H30	1.078237
C18	C19	1.325757
C18	H31	1.085708
C19	H33	1.083490
C19	H32	1.081345

Total SCF energy

	Value	Units
Total Energy	-1647.08395459	Eh
Nuclear Repulsion	1687.21729881	Eh
Electronic Energy	-3334.30125341	Eh
One Electron Energy	-5610.65280683	Eh
Two Electron Energy	2276.35155342	Eh
Potential Energy	-3289.71136925	Eh
Kinetic Energy	1642.62741465	Eh
Virial Ratio	2.00271306
Dispersion correction	-0.018717178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.46573	16.84748	0.38176
y	14.71084	-13.43344	1.27741
z	6.15758	-7.12859	-0.97101
μ [Debye]			4.19232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08395459	Eh
Final Single Point Energy	-1647.10267177
Nuclear Repulsion	1687.21729881	Eh
Dispersion correction	-0.018717178	Eh

Report data

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