penconazole_CONF17_gas

Title:	penconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435329
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF17_gas
Cl	-0.333096	0.929233	2.910282
Cl	4.054642	1.523604	-0.074952
N	-1.196367	-2.347827	-0.386321
N	-1.812810	-2.605740	-1.543244
N	0.248942	-3.486708	-1.545055
C	-1.767539	-0.026311	0.340577
C	-2.663441	0.380863	-0.834634
C	-1.814373	-1.537271	0.630986
C	-0.324062	0.404871	0.237506
C	-3.059981	1.856031	-0.845786
C	0.408786	0.829614	1.344873
C	0.371937	0.311915	-0.966240
C	-1.934813	2.850518	-1.101206
C	1.747623	1.181576	1.262368
C	1.709236	0.646110	-1.080080
C	0.036080	-2.875167	-0.407935
C	2.389911	1.089350	0.041021
C	-0.910532	-3.290642	-2.204883
H	-2.201405	0.435387	1.232006
H	-2.222841	0.103007	-1.793649
H	-3.578496	-0.213519	-0.768964
H	-2.848424	-1.864452	0.742526
H	-1.301209	-1.743116	1.571442
H	-3.824215	1.985471	-1.616364
H	-3.551384	2.101216	0.101109
H	-0.144560	-0.032651	-1.852063
H	-1.210272	2.879023	-0.288461
H	-2.335316	3.858553	-1.212728
H	-1.389634	2.611870	-2.015796
H	2.278834	1.519276	2.140705
H	2.215960	0.558417	-2.030495
H	0.729358	-2.787952	0.414681
H	-1.100543	-3.671392	-3.196219

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.735171
Cl2	C17	1.724342
N3	C16	1.340701
N3	N4	1.336036
N3	C8	1.440085
N4	C18	1.311855
N5	C18	1.348405
N5	C16	1.308562
C6	H19	1.093641
C6	C8	1.539328
C6	C7	1.532825
C6	C9	1.510022
C7	H20	1.091349
C7	H21	1.093128
C7	C10	1.527576
C8	H23	1.090948
C8	H22	1.090298
C9	C12	1.393578
C9	C11	1.394179
C10	C13	1.523236
C10	H25	1.094624
C10	H24	1.092977
C11	C14	1.386784
C12	H26	1.081747
C12	C15	1.383118
C13	H27	1.089186
C13	H28	1.090401
C13	H29	1.091168
C14	H30	1.080603
C14	C17	1.383014
C15	H31	1.080624
C15	C17	1.384430
C16	H32	1.079323
C18	H33	1.078806

Total SCF energy

	Value	Units
Total Energy	-1589.14046658	Eh
Nuclear Repulsion	1585.05462048	Eh
Electronic Energy	-3174.19508705	Eh
One Electron Energy	-5326.81225959	Eh
Two Electron Energy	2152.61717253	Eh
Potential Energy	-3174.02715645	Eh
Kinetic Energy	1584.88668987	Eh
Virial Ratio	2.00268396
Dispersion correction	-0.018992392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.34166	23.67077	-0.67089
y	2.19010	-1.68233	0.50777
z	-11.87388	12.32493	0.45105
μ [Debye]			2.42654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14046658	Eh
Final Single Point Energy	-1589.15945897
Nuclear Repulsion	1585.05462048	Eh
Dispersion correction	-0.018992392	Eh

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