penconazole_CONF6_gas

Title:	penconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465684
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	0.105841	-0.009192	-2.471929
Cl	4.054174	-1.449721	0.804606
N	-2.516154	-0.702936	0.038618
N	-1.893300	-1.755419	-0.501505
N	-2.882491	-2.451831	1.305527
C	-1.205205	1.424538	0.070037
C	-1.050945	2.737035	-0.715583
C	-2.403971	0.651594	-0.498747
C	0.080395	0.636384	0.190914
C	-0.026459	3.699144	-0.122574
C	0.771176	0.029145	-0.856433
C	0.680375	0.544476	1.446969
C	-0.386889	4.216432	1.262444
C	1.984873	-0.614426	-0.684671
C	1.890263	-0.091701	1.657334
C	-3.102183	-1.159734	1.137442
C	2.547429	-0.666240	0.581210
C	-2.130855	-2.800579	0.281549
H	-1.486014	1.689843	1.093583
H	-0.786873	2.516382	-1.751449
H	-2.026642	3.234617	-0.747640
H	-2.383655	0.575521	-1.583963
H	-3.329994	1.162622	-0.237553
H	0.959888	3.229033	-0.105236
H	0.061457	4.545411	-0.806213
H	0.187674	1.004960	2.294333
H	0.329521	4.966681	1.593283
H	-0.386890	3.430560	2.020036
H	-1.373051	4.683549	1.269723
H	2.491196	-1.062532	-1.528433
H	2.322432	-0.131505	2.647200
H	-3.689532	-0.528636	1.787051
H	-1.749106	-3.788670	0.075532
H	-1.342463	-1.659740	-1.351610

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	1.747561
Cl2	C17	1.712901
N3	N4	1.336937
N3	C16	1.326465
N3	C8	1.461539
N4	C18	1.327390
N4	H34	1.017475
N5	C18	1.317237
N5	C16	1.321375
C6	H19	1.094023
C6	C7	1.537414
C6	C8	1.535577
C6	C9	1.512800
C7	H20	1.091531
C7	H21	1.095719
C7	C10	1.525413
C8	H22	1.088069
C8	H23	1.089445
C9	C12	1.395026
C9	C11	1.393863
C10	H25	1.091448
C10	H24	1.092788
C10	C13	1.521766
C11	C14	1.384466
C12	H26	1.082971
C12	C15	1.383041
C13	H28	1.091577
C13	H27	1.088839
C13	H29	1.091223
C14	C17	1.386221
C14	H30	1.081248
C15	C17	1.385642
C15	H31	1.080828
C16	H32	1.079470
C18	H33	1.079120

Total SCF energy

	Value	Units
Total Energy	-1589.50294778	Eh
Nuclear Repulsion	1611.82778919	Eh
Electronic Energy	-3201.33073696	Eh
One Electron Energy	-5359.81209180	Eh
Two Electron Energy	2158.48135484	Eh
Potential Energy	-3174.73883794	Eh
Kinetic Energy	1585.23589017	Eh
Virial Ratio	2.00269175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27905	14.35072	-2.92834
y	24.02383	-24.58683	-0.56300
z	6.51707	-6.68264	-0.16557
μ [Debye]			7.59123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50294778	Eh
Dispersion correction	-0.01899168	Eh
Final Single Point Energy	-1589.52193945	Eh
Nuclear Repulsion	1611.82778919	Eh

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