imazalil_CONF53_gas

Title:	imazalil_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437162
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_CONF53_gas
Cl	0.449578	-1.143840	-2.166461
Cl	5.082847	-0.341827	0.385189
O	-1.361103	1.239991	1.074477
N	-2.995387	-1.071645	0.521423
N	-4.947306	-1.324560	-0.477686
C	-0.919325	0.215137	0.228290
C	-1.567375	-1.089173	0.698657
C	0.587068	0.087160	0.248317
C	1.291820	-0.523488	-0.783712
C	1.323030	0.551657	1.333071
C	-3.924084	-0.461424	1.320316
C	-3.670409	-1.565363	-0.546889
C	-1.731437	2.436447	0.415595
C	2.670183	-0.661410	-0.756736
C	2.700059	0.425754	1.390148
C	3.366454	-0.180897	0.338526
C	-5.119424	-0.635556	0.685721
C	-0.599392	3.077749	-0.323355
C	-0.617626	3.311163	-1.628457
H	-1.246273	0.395811	-0.804088
H	-1.162282	-1.929459	0.134147
H	-1.328292	-1.262409	1.749445
H	0.803288	1.033963	2.149446
H	-3.657911	0.025312	2.242047
H	-3.167572	-2.100235	-1.339650
H	-2.571254	2.254082	-0.267002
H	-2.094129	3.098308	1.205133
H	3.189673	-1.133798	-1.578142
H	3.249653	0.797428	2.243357
H	-6.093802	-0.305703	1.009285
H	0.271020	3.356805	0.262031
H	0.210972	3.787566	-2.133942
H	-1.467340	3.038723	-2.243242

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	1.733841
Cl2	C16	1.724552
O3	C13	1.415196
O3	C6	1.400545
N4	C12	1.356725
N4	C7	1.439075
N4	C11	1.368604
N5	C17	1.363036
N5	C12	1.301246
C6	C8	1.511952
C6	H20	1.097881
C6	C7	1.530503
C7	H21	1.090345
C7	H22	1.091479
C8	C9	1.390917
C8	C10	1.390715
C9	C14	1.385509
C10	C15	1.383950
C10	H23	1.081304
C11	C17	1.364504
C11	H24	1.075801
C12	H25	1.080464
C13	H27	1.092234
C13	H26	1.097492
C13	C18	1.496276
C14	H28	1.080615
C14	C16	1.383938
C15	H29	1.080815
C15	C16	1.384925
C17	H30	1.078383
C18	H31	1.085434
C18	C19	1.325936
C19	H32	1.081226
C19	H33	1.083604

Total SCF energy

	Value	Units
Total Energy	-1647.08373762	Eh
Nuclear Repulsion	1653.09135186	Eh
Electronic Energy	-3300.17508948	Eh
One Electron Energy	-5542.19425801	Eh
Two Electron Energy	2242.01916852	Eh
Potential Energy	-3289.70971426	Eh
Kinetic Energy	1642.62597664	Eh
Virial Ratio	2.00271380
Dispersion correction	-0.017769155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68243	21.85319	1.17076
y	12.20792	-11.44562	0.76231
z	5.26933	-4.71190	0.55743
μ [Debye]			3.82330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08373762	Eh
Final Single Point Energy	-1647.10150678
Nuclear Repulsion	1653.09135186	Eh
Dispersion correction	-0.017769155	Eh

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