penconazole_CONF6_gas

Title:	penconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466746
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_CONF6_gas
Cl	-0.172529	-0.997085	2.032290
Cl	4.610489	-0.290478	-0.226912
N	-1.849713	-1.177289	-0.817230
N	-2.752028	-1.826040	-0.069660
N	-1.097276	-3.139879	-0.590200
C	-1.259182	1.087742	-0.006212
C	-1.551735	2.577490	-0.235322
C	-1.989459	0.252822	-1.068772
C	0.212754	0.750816	-0.025000
C	-2.962257	2.994384	0.171739
C	0.790921	-0.174726	0.844681
C	1.060733	1.332320	-0.968283
C	-3.198935	4.482963	-0.036995
C	2.139196	-0.498056	0.795927
C	2.406837	1.024486	-1.046601
C	-0.837752	-1.952531	-1.132321
C	2.943577	0.105957	-0.155744
C	-2.285432	-3.022759	0.063854
H	-1.674274	0.822051	0.968767
H	-0.830543	3.155753	0.346849
H	-1.381211	2.849526	-1.282643
H	-1.592411	0.455883	-2.063945
H	-3.058174	0.454408	-1.079256
H	-3.713482	2.433957	-0.392866
H	-3.121413	2.740672	1.223345
H	0.663113	2.064319	-1.659934
H	-2.497813	5.081796	0.545149
H	-4.204794	4.766754	0.268309
H	-3.083172	4.763081	-1.084758
H	2.558063	-1.203656	1.499768
H	3.036168	1.502924	-1.783803
H	0.024491	-1.684100	-1.721494
H	-2.763804	-3.821253	0.606461
H	-0.510171	-3.960079	-0.647770

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	1.736354
Cl2	C17	1.714882
N3	N4	1.339370
N3	C8	1.458773
N3	C16	1.313144
N4	C18	1.291385
N5	H34	1.010314
N5	C16	1.330805
N5	C18	1.361330
C6	C9	1.510122
C6	H19	1.092464
C6	C8	1.536044
C6	C7	1.535392
C7	C10	1.526130
C7	H21	1.095428
C7	H20	1.092442
C8	H23	1.087611
C8	H22	1.090527
C9	C11	1.395439
C9	C12	1.395349
C10	H24	1.094165
C10	H25	1.093424
C10	C13	1.521662
C11	C14	1.387359
C12	C15	1.383073
C12	H26	1.082730
C13	H29	1.090722
C13	H28	1.088807
C13	H27	1.090442
C14	H30	1.081070
C14	C17	1.384752
C15	H31	1.080938
C15	C17	1.387592
C16	H32	1.078259
C18	H33	1.077430

Total SCF energy

	Value	Units
Total Energy	-1589.51823330	Eh
Nuclear Repulsion	1597.65982977	Eh
Electronic Energy	-3187.17806307	Eh
One Electron Energy	-5332.38942171	Eh
Two Electron Energy	2145.21135864	Eh
Potential Energy	-3174.76845538	Eh
Kinetic Energy	1585.25022209	Eh
Virial Ratio	2.00269233

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.80134	25.03159	-1.76975
y	21.00448	-23.58492	-2.58045
z	-8.44894	6.83008	-1.61886
μ [Debye]			8.95471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.5182333	Eh
Dispersion correction	-0.01823554	Eh
Final Single Point Energy	-1589.53646884	Eh
Nuclear Repulsion	1597.65982977	Eh

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