penconazole_CONF3_gas

Title:	penconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435322
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_CONF3_gas
Cl	-0.404870	-0.053624	2.327208
Cl	4.071796	1.479359	-0.139705
N	-1.186369	-2.140384	-0.737851
N	-0.033012	-2.452527	-1.335493
N	-0.320179	-3.698425	0.505892
C	-1.824432	0.238972	-0.445406
C	-2.650735	1.353011	-1.096911
C	-2.011517	-1.066199	-1.230707
C	-0.359104	0.575188	-0.326831
C	-2.552658	2.707840	-0.403175
C	0.361709	0.456931	0.857263
C	0.353798	0.982197	-1.452289
C	-3.037738	2.701358	1.039813
C	1.720224	0.732482	0.927650
C	1.704834	1.266024	-1.416344
C	-1.336941	-2.887979	0.364571
C	2.382903	1.136706	-0.215136
C	0.450021	-3.390749	-0.558392
H	-2.225425	0.070153	0.555439
H	-2.360080	1.464788	-2.146357
H	-3.698702	1.034251	-1.113727
H	-1.753858	-0.932774	-2.281076
H	-3.058776	-1.373250	-1.188719
H	-1.521040	3.066799	-0.441569
H	-3.141901	3.425967	-0.978705
H	-0.164531	1.074595	-2.398520
H	-2.401672	2.095946	1.686030
H	-4.054919	2.311763	1.115666
H	-3.043620	3.709985	1.452463
H	2.249863	0.627050	1.863467
H	2.226177	1.576457	-2.310469
H	-2.191052	-2.811296	1.019987
H	1.391184	-3.873498	-0.769082

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	1.734661
Cl2	C17	1.724952
N3	C16	1.340487
N3	N4	1.335980
N3	C8	1.441405
N4	C18	1.310522
N5	C16	1.307899
N5	C18	1.349286
C6	C7	1.532422
C6	H19	1.091323
C6	C8	1.534656
C6	C9	1.508074
C7	H20	1.094674
C7	H21	1.095502
C7	C10	1.525271
C8	H22	1.089709
C8	H23	1.092151
C9	C11	1.391271
C9	C12	1.393033
C10	C13	1.522353
C10	H24	1.092960
C10	H25	1.092771
C11	C14	1.387965
C12	C15	1.380995
C12	H26	1.082846
C13	H29	1.089790
C13	H27	1.090275
C13	H28	1.091877
C14	H30	1.080457
C14	C17	1.381485
C15	C17	1.385425
C15	H31	1.080568
C16	H32	1.079331
C18	H33	1.078529

Total SCF energy

	Value	Units
Total Energy	-1589.14049789	Eh
Nuclear Repulsion	1598.31975428	Eh
Electronic Energy	-3187.46025217	Eh
One Electron Energy	-5353.66983400	Eh
Two Electron Energy	2166.20958183	Eh
Potential Energy	-3174.03214129	Eh
Kinetic Energy	1584.89164340	Eh
Virial Ratio	2.00268085
Dispersion correction	-0.018832051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32397	26.02416	-1.29981
y	8.65061	-7.66330	0.98731
z	-8.59728	7.97071	-0.62657
μ [Debye]			4.44407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14049789	Eh
Final Single Point Energy	-1589.15932994
Nuclear Repulsion	1598.31975428	Eh
Dispersion correction	-0.018832051	Eh

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