penconazole_CONF14_gas

Title:	penconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465709
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF14_gas
Cl	-0.051858	0.651915	-2.352771
Cl	4.340301	-0.124085	0.559723
N	-1.950709	-1.703306	-0.146095
N	-2.253980	-2.348126	0.988285
N	-0.836106	-3.499379	-0.196024
C	-1.643018	0.676857	0.423156
C	-2.081353	2.094825	0.033544
C	-2.445651	-0.351260	-0.383692
C	-0.147602	0.455172	0.378695
C	-1.458109	3.171742	0.913626
C	0.644087	0.452215	-0.769678
C	0.523403	0.262636	1.586546
C	-1.980342	4.559329	0.574183
C	2.018298	0.273113	-0.726450
C	1.892720	0.085932	1.665206
C	-1.085946	-2.376237	-0.867091
C	2.640011	0.092583	0.498183
C	-1.574039	-3.446437	0.946272
H	-1.936467	0.533303	1.467805
H	-1.847387	2.293202	-1.014538
H	-3.171964	2.149924	0.119531
H	-2.400568	-0.171304	-1.454476
H	-3.491295	-0.339459	-0.081664
H	-1.664383	2.948342	1.964700
H	-0.371091	3.153598	0.805518
H	-0.051054	0.269425	2.504615
H	-1.766260	4.822258	-0.462356
H	-1.518151	5.316970	1.205056
H	-3.059323	4.627905	0.716671
H	2.598475	0.289232	-1.638694
H	2.374337	-0.045589	2.623932
H	-0.665675	-2.075276	-1.814062
H	-1.587627	-4.217193	1.699119
H	-0.212810	-4.239671	-0.487157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.740805
Cl2	C17	1.715144
N3	C8	1.459263
N3	N4	1.339621
N3	C16	1.311673
N4	C18	1.292429
N5	C16	1.331991
N5	H34	1.010588
N5	C18	1.360951
C6	C7	1.534460
C6	C8	1.533704
C6	H19	1.094537
C6	C9	1.512412
C7	C10	1.524050
C7	H20	1.092048
C7	H21	1.095382
C8	H22	1.086736
C8	H23	1.088454
C9	C12	1.395071
C9	C11	1.394826
C10	H25	1.092531
C10	C13	1.520969
C10	H24	1.094172
C11	C14	1.386507
C12	H26	1.083004
C12	C15	1.382910
C13	H29	1.090507
C13	H28	1.088872
C13	H27	1.090585
C14	H30	1.081228
C14	C17	1.385223
C15	C17	1.385796
C15	H31	1.080929
C16	H32	1.078869
C18	H33	1.077510

Total SCF energy

	Value	Units
Total Energy	-1589.51809535	Eh
Nuclear Repulsion	1602.91425106	Eh
Electronic Energy	-3192.43234642	Eh
One Electron Energy	-5343.07719933	Eh
Two Electron Energy	2150.64485291	Eh
Potential Energy	-3174.77237368	Eh
Kinetic Energy	1585.25427832	Eh
Virial Ratio	2.00268967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.65796	21.78924	-1.86872
y	13.62490	-17.32494	-3.70005
z	8.05381	-8.19690	-0.14309
μ [Debye]			10.54246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51809535	Eh
Dispersion correction	-0.01842179	Eh
Final Single Point Energy	-1589.53651715	Eh
Nuclear Repulsion	1602.91425106	Eh

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