penconazole_CONF10_gas

Title:	penconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466737
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_CONF10_gas
Cl	-0.480177	-0.739060	2.037939
Cl	4.347054	0.310915	0.017297
N	-1.794780	-1.530338	-0.989349
N	-2.645444	-2.241609	-0.236605
N	-0.760663	-3.302070	-0.476529
C	-1.651657	0.853442	-0.362111
C	-2.169283	2.244477	-0.750961
C	-2.137640	-0.172570	-1.398738
C	-0.151126	0.736473	-0.229081
C	-2.119815	3.275976	0.374449
C	0.466016	0.035714	0.806947
C	0.690974	1.270999	-1.204444
C	-0.731230	3.700544	0.830538
C	1.844719	-0.094616	0.897902
C	2.066773	1.146864	-1.149154
C	-0.646631	-2.151198	-1.135610
C	2.642385	0.466835	-0.084830
C	-2.007191	-3.321277	0.070080
H	-2.121310	0.595367	0.589965
H	-1.645090	2.625516	-1.631746
H	-3.214168	2.135334	-1.056327
H	-1.692607	0.007125	-2.377727
H	-3.220355	-0.152080	-1.505566
H	-2.662185	4.157912	0.027638
H	-2.688767	2.897181	1.228225
H	0.263418	1.822508	-2.032390
H	-0.184064	2.897350	1.322558
H	-0.804934	4.519814	1.544592
H	-0.122885	4.051917	-0.004276
H	2.289779	-0.620271	1.731246
H	2.687837	1.586669	-1.916925
H	0.212124	-1.803188	-1.687061
H	-2.398862	-4.128122	0.666892
H	-0.048516	-4.014601	-0.397977

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	1.735194
Cl2	C17	1.714829
N3	C8	1.459002
N3	N4	1.340209
N3	C16	1.313433
N4	C18	1.291164
N5	C18	1.361243
N5	C16	1.331126
N5	H34	1.010457
C6	H19	1.092532
C6	C7	1.534314
C6	C8	1.537360
C6	C9	1.510951
C7	H21	1.094050
C7	H20	1.093504
C7	C10	1.527411
C8	H23	1.088165
C8	H22	1.090305
C9	C12	1.395057
C9	C11	1.394733
C10	C13	1.521987
C10	H24	1.091904
C10	H25	1.093675
C11	C14	1.387833
C12	C15	1.382494
C12	H26	1.082802
C13	H27	1.089309
C13	H29	1.091083
C13	H28	1.089270
C14	C17	1.384652
C14	H30	1.081135
C15	C17	1.388004
C15	H31	1.081028
C16	H32	1.078271
C18	H33	1.077307

Total SCF energy

	Value	Units
Total Energy	-1589.51564755	Eh
Nuclear Repulsion	1630.24695994	Eh
Electronic Energy	-3219.76260749	Eh
One Electron Energy	-5397.51194440	Eh
Two Electron Energy	2177.74933691	Eh
Potential Energy	-3174.77178495	Eh
Kinetic Energy	1585.25613740	Eh
Virial Ratio	2.00268695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70183	18.25010	-1.45173
y	16.15697	-19.13301	-2.97604
z	-8.07477	6.42827	-1.64650
μ [Debye]			9.39961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51564755	Eh
Dispersion correction	-0.02000519	Eh
Final Single Point Energy	-1589.53565274	Eh
Nuclear Repulsion	1630.24695994	Eh

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