penconazole_CONF52_gas

Title:	penconazole_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435315
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_CONF52_gas
Cl	0.641411	0.323492	2.754968
Cl	4.006401	3.363532	-0.063426
N	-1.479432	-2.625809	-1.010388
N	-2.698207	-2.498663	-1.541831
N	-2.517901	-4.456705	-0.466732
C	-0.542615	-0.610702	0.074642
C	-1.893402	0.107948	0.233316
C	-0.499064	-1.573818	-1.118047
C	0.605619	0.368893	0.034619
C	-2.320618	0.985470	-0.935717
C	1.196438	0.853705	1.202438
C	1.112690	0.866167	-1.164414
C	-3.648366	1.677279	-0.659610
C	2.236718	1.769224	1.185449
C	2.149999	1.781501	-1.214751
C	-1.391043	-3.799254	-0.368677
C	2.709735	2.227629	-0.031029
C	-3.285637	-3.617380	-1.190999
H	-0.412049	-1.230784	0.966289
H	-2.667332	-0.641385	0.419230
H	-1.843375	0.714645	1.141727
H	0.488741	-2.033849	-1.183515
H	-0.687027	-1.075303	-2.067102
H	-1.556270	1.740070	-1.140302
H	-2.420924	0.379856	-1.839783
H	0.685537	0.538321	-2.102498
H	-4.442960	0.949370	-0.490994
H	-3.950438	2.306278	-1.496745
H	-3.588376	2.312616	0.225495
H	2.671044	2.117646	2.111554
H	2.515425	2.143130	-2.165388
H	-0.497404	-4.131231	0.138337
H	-4.302515	-3.838969	-1.474757

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	1.731915
Cl2	C17	1.724143
N3	N4	1.335668
N3	C16	1.340365
N3	C8	1.442011
N4	C18	1.311368
N5	C16	1.308306
N5	C18	1.348498
C6	H19	1.093885
C6	C9	1.509851
C6	C8	1.533622
C6	C7	1.538266
C7	H20	1.093175
C7	H21	1.093524
C7	C10	1.522891
C8	H23	1.088372
C8	H22	1.091638
C9	C11	1.395676
C9	C12	1.393586
C10	H25	1.092779
C10	C13	1.522416
C10	H24	1.093391
C11	C14	1.385874
C12	C15	1.384334
C12	H26	1.081640
C13	H29	1.091175
C13	H27	1.090717
C13	H28	1.089808
C14	H30	1.080605
C14	C17	1.383365
C15	H31	1.080751
C15	C17	1.383305
C16	H32	1.079751
C18	H33	1.078731

Total SCF energy

	Value	Units
Total Energy	-1589.14156102	Eh
Nuclear Repulsion	1522.12899465	Eh
Electronic Energy	-3111.27055566	Eh
One Electron Energy	-5200.79848685	Eh
Two Electron Energy	2089.52793118	Eh
Potential Energy	-3174.01826640	Eh
Kinetic Energy	1584.87670538	Eh
Virial Ratio	2.00269097
Dispersion correction	-0.016588302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36531	25.96052	0.59521
y	-5.13644	5.60511	0.46868
z	-11.89859	11.55696	-0.34163
μ [Debye]			2.11237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14156102	Eh
Final Single Point Energy	-1589.15814932
Nuclear Repulsion	1522.12899465	Eh
Dispersion correction	-0.016588302	Eh

Report data

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