penconazole_CONF17_gas

Title:	penconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466704
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_CONF17_gas
Cl	-0.363229	-0.201603	2.129011
Cl	4.051566	-1.623066	-0.510861
N	-2.341174	-0.720432	-0.570600
N	-3.137247	-0.988506	0.472204
N	-1.992518	-2.789855	0.060114
C	-1.133751	1.446044	-0.389125
C	-1.073065	2.845249	-1.013396
C	-2.181231	0.613346	-1.143377
C	0.182615	0.708916	-0.381495
C	-0.054986	3.770665	-0.352148
C	0.606270	-0.071014	0.693233
C	1.009865	0.726412	-1.504303
C	-0.286618	3.980683	1.137061
C	1.793287	-0.786548	0.670908
C	2.195926	0.018329	-1.560523
C	-1.650187	-1.832738	-0.785619
C	2.585352	-0.738166	-0.464070
C	-2.906481	-2.246124	0.833429
H	-1.479728	1.566665	0.639777
H	-0.866443	2.778771	-2.085807
H	-2.068049	3.295215	-0.932910
H	-1.891224	0.464153	-2.183369
H	-3.159325	1.097688	-1.151453
H	0.956030	3.392121	-0.518113
H	-0.101570	4.732791	-0.865643
H	0.729501	1.322510	-2.364064
H	-1.297192	4.340937	1.339501
H	0.404907	4.723382	1.531850
H	-0.131565	3.068998	1.716834
H	2.095052	-1.372893	1.527407
H	2.818081	0.059968	-2.443380
H	-0.912746	-1.913679	-1.570102
H	-3.423770	-2.729024	1.648501
H	-3.756806	-0.294151	0.866998

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	1.737366
Cl2	C17	1.713190
N3	N4	1.339043
N3	C16	1.326997
N3	C8	1.460349
N4	C18	1.328661
N4	H34	1.010863
N5	C16	1.322319
N5	C18	1.314910
C6	H19	1.092195
C6	C7	1.533353
C6	C8	1.536065
C6	C9	1.508720
C7	H21	1.094961
C7	H20	1.094156
C7	C10	1.526476
C8	H22	1.089929
C8	H23	1.091476
C9	C12	1.394757
C9	C11	1.393849
C10	C13	1.521678
C10	H25	1.091574
C10	H24	1.092242
C11	C14	1.386181
C12	H26	1.083109
C12	C15	1.382492
C13	H29	1.091489
C13	H28	1.088883
C13	H27	1.091799
C14	H30	1.080950
C14	C17	1.384876
C15	H31	1.080855
C15	C17	1.387857
C16	H32	1.079715
C18	H33	1.079408

Total SCF energy

	Value	Units
Total Energy	-1589.50163435	Eh
Nuclear Repulsion	1628.67433929	Eh
Electronic Energy	-3218.17597364	Eh
One Electron Energy	-5393.97913703	Eh
Two Electron Energy	2175.80316339	Eh
Potential Energy	-3174.74397043	Eh
Kinetic Energy	1585.24233607	Eh
Virial Ratio	2.00268684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.45789	12.43936	-4.01852
y	25.51292	-25.40283	0.11009
z	-6.75077	6.14002	-0.61075
μ [Debye]			10.33536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50163435	Eh
Dispersion correction	-0.01983856	Eh
Final Single Point Energy	-1589.52147292	Eh
Nuclear Repulsion	1628.67433929	Eh

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