pyraclonil_CONF9_water

Title:	pyraclonil_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362862
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF9_water
Cl	0.496636	1.798396	-1.432486
N	2.336072	-0.500530	1.014143
N	1.146136	-0.560134	1.594290
N	-0.983979	0.373555	1.143775
N	-1.951912	-0.685503	-0.772636
N	-1.336401	1.106071	2.233320
N	-5.643483	0.481192	0.434542
C	4.827901	0.017539	-0.162185
C	3.575015	0.431846	-0.928593
C	4.593650	-1.293191	0.577876
C	3.493243	-1.146807	1.612696
C	2.360271	0.270338	-0.089165
C	1.076601	0.752329	-0.220996
C	0.368583	0.194655	0.845724
C	-2.044736	0.034564	0.367338
C	-3.151135	0.607390	1.001100
C	-2.624808	1.250985	2.145974
C	-1.093938	-1.857666	-0.872416
C	-3.033887	-0.632951	-1.735144
C	-4.511225	0.520489	0.667090
C	-0.112158	-1.748410	-1.948687
C	0.673178	-1.670589	-2.854386
H	5.660858	-0.083017	-0.857576
H	5.100958	0.798144	0.552421
H	3.458674	-0.191773	-1.821095
H	3.646471	1.462389	-1.279152
H	4.330864	-2.080759	-0.133219
H	5.500035	-1.614425	1.091273
H	3.177897	-2.113704	2.000242
H	3.834205	-0.541139	2.454311
H	-3.178044	1.796174	2.894700
H	-0.590653	-2.055797	0.072847
H	-1.722080	-2.735711	-1.055383
H	-2.648693	-0.932855	-2.708976
H	-3.406946	0.383993	-1.838077
H	-3.860175	-1.299921	-1.476843
H	1.372164	-1.590518	-3.656831

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	C13	1.702446
N2	C12	1.346147
N2	C11	1.454299
N2	N3	1.325168
N3	C14	1.317060
N4	C14	1.396518
N4	N6	1.359371
N4	C15	1.357562
N5	C18	1.456036
N5	C15	1.351537
N5	C19	1.449087
N6	C17	1.299470
N7	C20	1.156560
C8	H24	1.092962
C8	H23	1.089724
C8	C9	1.526026
C8	C10	1.523344
C9	H26	1.090879
C9	H25	1.094987
C9	C12	1.485371
C10	H28	1.090092
C10	H27	1.093150
C10	C11	1.517622
C11	H30	1.091515
C11	H29	1.088359
C12	C13	1.377499
C13	C14	1.396489
C15	C16	1.397821
C16	C20	1.403196
C16	C17	1.414910
C17	H31	1.078838
C18	H33	1.094990
C18	H32	1.089070
C18	C21	1.460886
C19	H34	1.089342
C19	H36	1.092850
C19	H35	1.088092
C21	C22	1.201291
C22	H37	1.067198

Solvation input


CPCM Dielectric	-0.03996110Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1369.31028625	Eh
Nuclear Repulsion	1954.53856209	Eh
Electronic Energy	-3323.84884834	Eh
One Electron Energy	-5752.17401665	Eh
Two Electron Energy	2428.32516832	Eh
Potential Energy	-2734.04579350	Eh
Kinetic Energy	1364.73550726	Eh
Virial Ratio	2.00335214
Dispersion correction	-0.021400276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64905	-14.36409	4.28496
y	-12.73041	11.13154	-1.59887
z	-3.58792	2.12301	-1.46491
μ [Debye]			12.20677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31028625	Eh
Final Single Point Energy	-1369.33168652
CPCM Dielectric	-0.0399611	Eh
Nuclear Repulsion	1954.53856209	Eh
Dispersion correction	-0.021400276	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License