penconazole_CONF4_water

Title:	penconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207465
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_water
Cl	-0.436395	1.042347	2.785749
Cl	4.133133	1.296053	0.027340
N	-1.241235	-2.301236	-0.387473
N	-1.729580	-2.646931	-1.581960
N	0.348212	-3.454733	-1.323469
C	-1.777703	0.077864	0.167286
C	-2.546325	0.490859	-1.089045
C	-1.941528	-1.411864	0.509537
C	-0.313057	0.436222	0.136387
C	-2.471951	1.982412	-1.404101
C	0.384756	0.851951	1.268817
C	0.432757	0.289336	-1.032635
C	-2.917904	2.883927	-0.262293
C	1.745088	1.122963	1.252390
C	1.791845	0.544687	-1.085353
C	-0.003202	-2.777852	-0.257003
C	2.437061	0.964115	0.065324
C	-0.744650	-3.335753	-2.099174
H	-2.245332	0.591168	1.009531
H	-2.215829	-0.078773	-1.959349
H	-3.592207	0.210464	-0.933052
H	-2.996765	-1.681153	0.507636
H	-1.561904	-1.605493	1.512545
H	-1.456447	2.253502	-1.705011
H	-3.099955	2.172428	-2.277615
H	-0.057734	-0.035241	-1.941521
H	-3.922849	2.627760	0.080073
H	-2.934366	3.928434	-0.574940
H	-2.251528	2.821778	0.600155
H	2.250999	1.449407	2.150360
H	2.334041	0.416825	-2.011658
H	0.593657	-2.625610	0.628717
H	-0.822164	-3.779883	-3.079267

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	1.735403
Cl2	C17	1.728666
N3	C8	1.444306
N3	N4	1.335958
N3	C16	1.333008
N4	C18	1.308462
N5	C18	1.345445
N5	C16	1.311110
C6	C8	1.537291
C6	C7	1.529612
C6	C9	1.508165
C6	H19	1.091574
C7	C10	1.526277
C7	H21	1.093995
C7	H20	1.091392
C8	H23	1.089785
C8	H22	1.089057
C9	C12	1.394427
C9	C11	1.393618
C10	C13	1.521620
C10	H24	1.093291
C10	H25	1.092484
C11	C14	1.387163
C12	C15	1.383873
C12	H26	1.082592
C13	H27	1.092131
C13	H29	1.091667
C13	H28	1.090419
C14	C17	1.383179
C14	H30	1.081139
C15	C17	1.384298
C15	H31	1.080910
C16	H32	1.078850
C18	H33	1.078815

Solvation input


CPCM Dielectric	-0.02100770Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.15596196	Eh
Nuclear Repulsion	1586.94376808	Eh
Electronic Energy	-3176.09973005	Eh
One Electron Energy	-5330.48236427	Eh
Two Electron Energy	2154.38263423	Eh
Potential Energy	-3174.07278399	Eh
Kinetic Energy	1584.91682203	Eh
Virial Ratio	2.00267468
Dispersion correction	-0.018892971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63630	24.59321	-1.04309
y	3.17407	-2.45975	0.71432
z	-11.27508	11.86112	0.58604
μ [Debye]			3.54190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15596196	Eh
Final Single Point Energy	-1589.17485493
CPCM Dielectric	-0.0210077	Eh
Nuclear Repulsion	1586.94376808	Eh
Dispersion correction	-0.018892971	Eh

Report data

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