penconazole_CONF21_gas

Title:	penconazole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465678
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_CONF21_gas
Cl	-0.538226	-0.177774	2.098872
Cl	4.175901	-1.422147	-0.071524
N	-2.389272	-0.770879	-0.680278
N	-1.521233	-1.788822	-0.715068
N	-3.189760	-2.409167	0.534108
C	-1.144882	1.383626	-0.509689
C	-1.052895	2.768156	-1.163732
C	-2.137300	0.527367	-1.304092
C	0.185463	0.679395	-0.381035
C	-0.081576	3.715280	-0.463926
C	0.555766	-0.028288	0.763276
C	1.099107	0.685859	-1.436087
C	-0.396411	3.942797	1.007578
C	1.779296	-0.672167	0.871604
C	2.322470	0.043708	-1.360852
C	-3.389036	-1.181964	0.089012
C	2.662695	-0.629102	-0.195181
C	-2.024421	-2.762849	0.035165
H	-1.567338	1.523723	0.486904
H	-0.784421	2.679204	-2.221047
H	-2.053415	3.211885	-1.149724
H	-1.795210	0.348207	-2.325227
H	-3.108532	1.017149	-1.372000
H	0.941584	3.348061	-0.569189
H	-0.111050	4.668853	-0.993770
H	0.861942	1.229012	-2.342971
H	-1.424001	4.282035	1.151022
H	0.256889	4.706519	1.426610
H	-0.253651	3.043511	1.609368
H	2.041776	-1.196852	1.779794
H	3.012076	0.079536	-2.192654
H	-4.250842	-0.566057	0.297553
H	-1.524159	-3.707410	0.184998
H	-0.625510	-1.705349	-1.181961

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	1.732911
Cl2	C17	1.712893
N3	C16	1.326773
N3	N4	1.338249
N3	C8	1.462216
N4	H34	1.013547
N4	C18	1.328449
N5	C16	1.320549
N5	C18	1.316074
C6	H19	1.091464
C6	C7	1.534000
C6	C8	1.532693
C6	C9	1.510732
C7	H21	1.094592
C7	H20	1.094489
C7	C10	1.526510
C8	H22	1.091715
C8	H23	1.089858
C9	C12	1.395680
C9	C11	1.395488
C10	C13	1.521910
C10	H25	1.091286
C10	H24	1.092148
C11	C14	1.386846
C12	H26	1.083375
C12	C15	1.383703
C13	H29	1.091443
C13	H28	1.088880
C13	H27	1.091604
C14	H30	1.081203
C14	C17	1.385741
C15	C17	1.388242
C15	H31	1.081080
C16	H32	1.079602
C18	H33	1.079309

Total SCF energy

	Value	Units
Total Energy	-1589.50312116	Eh
Nuclear Repulsion	1625.70683814	Eh
Electronic Energy	-3215.20995930	Eh
One Electron Energy	-5387.54430453	Eh
Two Electron Energy	2172.33434522	Eh
Potential Energy	-3174.74258924	Eh
Kinetic Energy	1585.23946808	Eh
Virial Ratio	2.00268960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.64479	12.24916	-2.39564
y	23.72396	-24.30872	-0.58475
z	-9.84092	8.07743	-1.76349
μ [Debye]			7.70585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50312116	Eh
Dispersion correction	-0.01983595	Eh
Final Single Point Energy	-1589.52295711	Eh
Nuclear Repulsion	1625.70683814	Eh

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