penconazole_CONF60_gas

Title:	penconazole_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465685
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_CONF60_gas
Cl	0.831737	0.315214	2.897153
Cl	4.197439	-2.118129	-0.454095
N	-2.379973	-0.392099	-0.126322
N	-1.693865	-1.408633	-0.663325
N	-3.658289	-1.393563	-1.598711
C	-0.667680	1.349658	0.424751
C	-1.050420	2.235083	-0.762223
C	-1.842690	0.488027	0.911774
C	0.567050	0.499561	0.197474
C	-2.156804	3.242214	-0.459576
C	1.294208	-0.032449	1.268071
C	1.036250	0.203265	-1.083456
C	-2.406043	4.185909	-1.626911
C	2.408913	-0.833443	1.078751
C	2.146681	-0.596218	-1.299903
C	-3.569378	-0.415667	-0.713301
C	2.827143	-1.120522	-0.211395
C	-2.486952	-1.992094	-1.556175
H	-0.459105	2.012808	1.270429
H	-0.157537	2.783173	-1.073085
H	-1.343617	1.632602	-1.629618
H	-2.679958	1.108642	1.225338
H	-1.567164	-0.130685	1.765568
H	-3.095355	2.732274	-0.216623
H	-1.890882	3.820141	0.429979
H	0.537241	0.622290	-1.947351
H	-1.512446	4.762636	-1.866109
H	-3.200352	4.893923	-1.396716
H	-2.699692	3.642792	-2.526220
H	2.951019	-1.221010	1.930101
H	2.488770	-0.795278	-2.305936
H	-4.350137	0.288691	-0.469343
H	-2.180973	-2.841398	-2.147859
H	-0.714780	-1.558876	-0.439506

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	1.728773
Cl2	C17	1.712260
N3	C8	1.463194
N3	N4	1.338827
N3	C16	1.326569
N4	C18	1.329133
N4	H34	1.015517
N5	C18	1.316085
N5	C16	1.322171
C6	C9	1.516205
C6	H19	1.094734
C6	C7	1.529501
C6	C8	1.536310
C7	H21	1.096048
C7	H20	1.092830
C7	C10	1.526432
C8	H22	1.088349
C8	H23	1.089809
C9	C12	1.395966
C9	C11	1.399275
C10	H25	1.093628
C10	H24	1.095419
C10	C13	1.521628
C11	C14	1.385641
C12	H26	1.082084
C12	C15	1.385308
C13	H27	1.090113
C13	H28	1.088669
C13	H29	1.090854
C14	C17	1.386293
C14	H30	1.081149
C15	C17	1.386641
C15	H31	1.081088
C16	H32	1.079454
C18	H33	1.079366

Total SCF energy

	Value	Units
Total Energy	-1589.50266070	Eh
Nuclear Repulsion	1577.55284988	Eh
Electronic Energy	-3167.05551058	Eh
One Electron Energy	-5291.09547762	Eh
Two Electron Energy	2124.03996704	Eh
Potential Energy	-3174.72547547	Eh
Kinetic Energy	1585.22281476	Eh
Virial Ratio	2.00269984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57412	22.93889	-2.63522
y	22.81431	-23.15362	-0.33931
z	-12.00698	11.37421	-0.63277
μ [Debye]			6.94239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.5026607	Eh
Dispersion correction	-0.0181608	Eh
Final Single Point Energy	-1589.5208215	Eh
Nuclear Repulsion	1577.55284988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License