penconazole_CONF4_gas

Title:	penconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207531
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF4_gas
Cl	-0.436414	1.055124	2.788176
Cl	4.131190	1.324595	0.030579
N	-1.223315	-2.291544	-0.395481
N	-1.713763	-2.603370	-1.598751
N	0.314163	-3.518715	-1.322994
C	-1.772655	0.081285	0.171345
C	-2.548679	0.492750	-1.082333
C	-1.925231	-1.412999	0.504891
C	-0.309288	0.443744	0.139407
C	-2.470677	1.983628	-1.402518
C	0.384282	0.867979	1.270838
C	0.438634	0.291937	-1.026918
C	-2.924872	2.890309	-0.266568
C	1.742807	1.146026	1.251026
C	1.795524	0.554470	-1.078872
C	-0.008961	-2.840980	-0.251305
C	2.440886	0.986275	0.067687
C	-0.760094	-3.339949	-2.117728
H	-2.235427	0.595663	1.016275
H	-2.232824	-0.091065	-1.948562
H	-3.595862	0.217669	-0.920311
H	-2.979113	-1.692673	0.498085
H	-1.540950	-1.600363	1.508560
H	-1.452205	2.252534	-1.694135
H	-3.090807	2.170609	-2.282690
H	-0.053185	-0.049293	-1.928719
H	-3.933801	2.637976	0.065847
H	-2.936225	3.933504	-0.581720
H	-2.265768	2.827528	0.600688
H	2.245772	1.479753	2.147311
H	2.344691	0.418924	-1.999587
H	0.591106	-2.718981	0.637514
H	-0.847997	-3.772371	-3.102118

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	1.735189
Cl2	C17	1.724229
N3	C8	1.440554
N3	C16	1.340642
N3	N4	1.336276
N4	C18	1.312010
N5	C18	1.348179
N5	C16	1.308530
C6	C8	1.538641
C6	C7	1.530760
C6	C9	1.507926
C6	H19	1.092085
C7	C10	1.526866
C7	H21	1.094766
C7	H20	1.091310
C8	H23	1.090930
C8	H22	1.090381
C9	C12	1.393824
C9	C11	1.393252
C10	C13	1.522743
C10	H24	1.092994
C10	H25	1.092806
C11	C14	1.386828
C12	C15	1.383030
C12	H26	1.082390
C13	H27	1.091838
C13	H29	1.091097
C13	H28	1.089819
C14	C17	1.383158
C14	H30	1.080590
C15	C17	1.384755
C15	H31	1.080589
C16	H32	1.079335
C18	H33	1.078768

Total SCF energy

	Value	Units
Total Energy	-1589.14309386	Eh
Nuclear Repulsion	1584.77394923	Eh
Electronic Energy	-3173.91704309	Eh
One Electron Energy	-5326.23088534	Eh
Two Electron Energy	2152.31384225	Eh
Potential Energy	-3174.02986335	Eh
Kinetic Energy	1584.88676949	Eh
Virial Ratio	2.00268557
Dispersion correction	-0.018791821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63762	24.93763	-0.69998
y	3.00300	-2.42191	0.58110
z	-11.27262	11.62896	0.35634
μ [Debye]			2.48347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14309386	Eh
Final Single Point Energy	-1589.16188568
Nuclear Repulsion	1584.77394923	Eh
Dispersion correction	-0.018791821	Eh

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