penconazole_CONF20_gas

Title:	penconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465677
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_CONF20_gas
Cl	-0.202915	-0.632508	2.167157
Cl	4.041560	-2.094262	-0.718237
N	-2.218976	-0.439285	-0.464668
N	-3.059939	-0.755813	0.527822
N	-2.175882	-2.611754	-0.179879
C	-0.735322	1.512762	-0.009322
C	-0.494539	2.970492	-0.425405
C	-1.889734	0.933103	-0.840601
C	0.477609	0.626305	-0.152641
C	-1.576165	3.934890	0.053722
C	0.791525	-0.374329	0.766354
C	1.317372	0.743884	-1.259574
C	-1.265254	5.375534	-0.324173
C	1.885678	-1.210205	0.609824
C	2.412115	-0.079611	-1.447639
C	-1.690913	-1.589444	-0.864012
C	2.692591	-1.059439	-0.505867
C	-3.012600	-2.075232	0.681138
H	-1.039257	1.527809	1.040545
H	0.465926	3.280708	-0.008026
H	-0.391392	3.050978	-1.512404
H	-1.624590	0.901539	-1.897427
H	-2.799918	1.527567	-0.756250
H	-2.552848	3.666764	-0.362473
H	-1.672911	3.854986	1.140462
H	1.123647	1.512238	-1.997242
H	-0.316016	5.700076	0.102288
H	-2.036697	6.052224	0.039363
H	-1.202580	5.499473	-1.405611
H	2.105701	-1.967677	1.348867
H	3.047956	0.044197	-2.312851
H	-0.964770	-1.646038	-1.660899
H	-3.603460	-2.603513	1.413608
H	-3.574936	-0.051823	1.038870

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	1.737186
Cl2	C17	1.713382
N3	C8	1.460539
N3	N4	1.338822
N3	C16	1.327099
N4	H34	1.010937
N4	C18	1.329140
N5	C16	1.322252
N5	C18	1.315030
C6	C9	1.509155
C6	C7	1.534952
C6	C8	1.536130
C6	H19	1.093080
C7	H20	1.092214
C7	H21	1.094844
C7	C10	1.526283
C8	H23	1.090384
C8	H22	1.090036
C9	C12	1.394391
C9	C11	1.394404
C10	H25	1.093960
C10	C13	1.521488
C10	H24	1.094997
C11	C14	1.385771
C12	H26	1.082613
C12	C15	1.382742
C13	H28	1.088665
C13	H29	1.090320
C13	H27	1.090068
C14	H30	1.080906
C14	C17	1.385137
C15	H31	1.080839
C15	C17	1.387683
C16	H32	1.079590
C18	H33	1.079217

Total SCF energy

	Value	Units
Total Energy	-1589.50141616	Eh
Nuclear Repulsion	1598.50850024	Eh
Electronic Energy	-3188.00991641	Eh
One Electron Energy	-5333.64783598	Eh
Two Electron Energy	2145.63791957	Eh
Potential Energy	-3174.74252895	Eh
Kinetic Energy	1585.24111279	Eh
Virial Ratio	2.00268748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.44927	15.65125	-3.79802
y	32.23292	-31.59910	0.63382
z	-7.34372	7.03063	-0.31309
μ [Debye]			9.81959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50141616	Eh
Dispersion correction	-0.0184168	Eh
Final Single Point Energy	-1589.51983296	Eh
Nuclear Repulsion	1598.50850024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License