azaconazole_CONF4_gas

Title:	azaconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438787
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF4_gas
Cl	-0.135337	-1.607528	2.234975
Cl	4.333696	-0.566040	-0.469079
O	-2.207504	-0.278409	-1.545895
O	-2.270274	-1.681822	0.170231
N	-1.442270	1.833154	0.564492
N	-1.540414	2.643198	-0.492930
N	0.088568	3.342647	0.882856
C	-1.709264	-0.480652	-0.257422
C	-2.219841	0.631866	0.668399
C	-0.180951	-0.534696	-0.281453
C	-2.390619	-1.548977	-2.138988
C	-2.286781	-2.527951	-0.956669
C	0.586562	-1.028120	0.771167
C	0.501809	-0.018001	-1.378541
C	1.971913	-1.044784	0.719219
C	1.883351	-0.018973	-1.453062
C	-0.456038	2.259067	1.369584
C	2.611841	-0.543895	-0.400559
C	-0.608212	3.533978	-0.257685
H	-2.171303	0.285841	1.699850
H	-3.259747	0.850112	0.427000
H	-1.627565	-1.749325	-2.897161
H	-3.368199	-1.565180	-2.623467
H	-3.139325	-3.201603	-0.872538
H	-1.373580	-3.129694	-1.013104
H	-0.066680	0.410549	-2.191642
H	2.542047	-1.438316	1.548590
H	2.385359	0.390978	-2.317785
H	-0.182166	1.754284	2.284106
H	-0.427752	4.357924	-0.930235

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	C13	1.731931
Cl2	C18	1.723360
O3	C8	1.396176
O3	C11	1.414084
O4	C8	1.392993
O4	C12	1.409294
N5	C17	1.342471
N5	C9	1.434750
N5	N6	1.335644
N6	C19	1.310660
N7	C17	1.306769
N7	C19	1.350164
C8	C9	1.534774
C8	C10	1.529457
C9	H21	1.089637
C9	H20	1.089027
C10	C13	1.393037
C10	C14	1.391667
C11	H22	1.094174
C11	H23	1.091167
C11	C12	1.538522
C12	H25	1.095087
C12	H24	1.089824
C13	C15	1.386425
C14	C16	1.383551
C14	H26	1.080726
C15	H27	1.080637
C15	C18	1.383582
C16	H28	1.080656
C16	C18	1.383475
C17	H29	1.079890
C19	H30	1.078785

Total SCF energy

	Value	Units
Total Energy	-1699.05873295	Eh
Nuclear Repulsion	1774.74631098	Eh
Electronic Energy	-3473.80504393	Eh
One Electron Energy	-5859.23659375	Eh
Two Electron Energy	2385.43154982	Eh
Potential Energy	-3393.64910112	Eh
Kinetic Energy	1694.59036818	Eh
Virial Ratio	2.00263684
Dispersion correction	-0.017870658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70212	15.08415	-0.61797
y	0.54087	-1.86168	-1.32081
z	-8.94402	8.45184	-0.49218
μ [Debye]			3.91195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.05873295	Eh
Final Single Point Energy	-1699.0766036
Nuclear Repulsion	1774.74631098	Eh
Dispersion correction	-0.017870658	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License