penconazole_CONF25_gas

Title:	penconazole_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466743
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_CONF25_gas
Cl	-0.073972	0.507949	2.899046
Cl	4.330500	-0.243717	-0.026843
N	-1.900156	-1.585074	-0.527240
N	-2.619617	-1.755673	-1.645696
N	-0.822767	-2.984182	-1.694272
C	-1.609469	0.763935	0.248410
C	-2.221983	1.530021	-0.925666
C	-2.282113	-0.600526	0.481210
C	-0.112831	0.577123	0.183725
C	-1.689366	2.954153	-1.080793
C	0.659362	0.412863	1.335833
C	0.555660	0.476491	-1.035943
C	-1.869176	3.819473	0.158606
C	2.022502	0.161994	1.283519
C	1.915058	0.227550	-1.118749
C	-0.805055	-2.310255	-0.545757
C	2.645632	0.068136	0.049034
C	-1.957616	-2.614167	-2.349418
H	-1.847169	1.323520	1.156554
H	-2.100520	0.986569	-1.867172
H	-3.302230	1.575995	-0.758278
H	-3.367197	-0.524087	0.445108
H	-2.001241	-1.007982	1.451941
H	-0.633838	2.938313	-1.362265
H	-2.214197	3.413014	-1.921133
H	0.005266	0.618592	-1.957227
H	-1.260448	3.478498	0.997406
H	-2.910016	3.840589	0.486089
H	-1.572945	4.847294	-0.045231
H	2.591984	0.052448	2.196076
H	2.405753	0.176143	-2.080653
H	-0.048423	-2.358803	0.221218
H	-2.256421	-2.993283	-3.312780
H	-0.123391	-3.643855	-2.005925

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	1.729293
Cl2	C17	1.715165
N3	N4	1.340773
N3	C8	1.460205
N3	C16	1.313574
N4	C18	1.292471
N5	H34	1.010655
N5	C16	1.331757
N5	C18	1.361620
C6	C8	1.538961
C6	H19	1.092869
C6	C7	1.529874
C6	C9	1.509638
C7	H20	1.093859
C7	H21	1.094105
C7	C10	1.528364
C8	H23	1.089600
C8	H22	1.088372
C9	C12	1.394488
C9	C11	1.396645
C10	H25	1.091866
C10	C13	1.522242
C10	H24	1.092528
C11	C14	1.387019
C12	H26	1.082539
C12	C15	1.384482
C13	H27	1.091054
C13	H29	1.088907
C13	H28	1.091347
C14	C17	1.386021
C14	H30	1.081236
C15	H31	1.081057
C15	C17	1.386675
C16	H32	1.078471
C18	H33	1.077534

Total SCF energy

	Value	Units
Total Energy	-1589.51566644	Eh
Nuclear Repulsion	1610.05945997	Eh
Electronic Energy	-3199.57512642	Eh
One Electron Energy	-5357.10618514	Eh
Two Electron Energy	2157.53105872	Eh
Potential Energy	-3174.75748834	Eh
Kinetic Energy	1585.24182190	Eh
Virial Ratio	2.00269602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.23610	21.56352	-1.67258
y	11.57889	-14.82236	-3.24347
z	-11.69046	9.74750	-1.94296
μ [Debye]			10.50864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51566644	Eh
Dispersion correction	-0.01938621	Eh
Final Single Point Energy	-1589.53505265	Eh
Nuclear Repulsion	1610.05945997	Eh

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