pyraclonil_CONF30_octanol

Title:	pyraclonil_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362878
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_CONF30_octanol
Cl	0.775027	0.284142	2.755264
N	2.364175	0.291208	-0.732880
N	1.128869	0.577869	-1.107470
N	-0.928568	0.927355	-0.000418
N	-2.027753	-1.232355	-0.003850
N	-1.240945	2.251524	0.015302
N	-5.646602	0.687428	-0.168094
C	4.806456	-0.699751	0.194398
C	3.808229	-0.193793	1.232210
C	4.772692	0.178852	-1.049983
C	3.413926	0.113184	-1.722893
C	2.502118	0.127714	0.597765
C	1.243553	0.343335	1.116864
C	0.433651	0.609651	0.008666
C	-2.025944	0.123135	-0.035003
C	-3.111984	1.012120	-0.047586
C	-2.534996	2.303388	-0.009017
C	-0.888650	-2.036443	-0.419513
C	-3.315679	-1.897984	-0.105123
C	-4.497102	0.785880	-0.113895
C	-0.690450	-2.069804	-1.867304
C	-0.520971	-2.096986	-3.055765
H	5.806684	-0.708458	0.627700
H	4.569933	-1.731838	-0.078710
H	4.197032	0.707561	1.714948
H	3.658331	-0.927575	2.025981
H	5.004473	1.213233	-0.781516
H	5.525893	-0.138869	-1.771636
H	3.300839	0.891329	-2.476358
H	3.268699	-0.852811	-2.211164
H	-3.059691	3.246701	-0.003653
H	0.026037	-1.722080	0.078425
H	-1.067077	-3.050009	-0.059400
H	-3.805367	-1.733489	-1.067284
H	-3.979371	-1.580993	0.696471
H	-3.164687	-2.967337	0.013571
H	-0.378088	-2.120328	-4.112426

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	1.705103
N2	N3	1.322298
N2	C11	1.453890
N2	C12	1.347729
N3	C14	1.315332
N4	N6	1.360607
N4	C15	1.360956
N4	C14	1.398806
N5	C15	1.355849
N5	C18	1.454953
N5	C19	1.453297
N6	C17	1.295318
N7	C20	1.154981
C8	C10	1.523669
C8	C9	1.526271
C8	H23	1.090084
C8	H24	1.093497
C9	C12	1.487217
C9	H26	1.091319
C9	H25	1.093912
C10	H27	1.093499
C10	H28	1.090432
C10	C11	1.517684
C11	H30	1.092083
C11	H29	1.089040
C12	C13	1.378384
C13	C14	1.398202
C15	C16	1.403544
C16	C17	1.414841
C16	C20	1.405039
C17	H31	1.079432
C18	H32	1.087850
C18	H33	1.090336
C18	C21	1.461675
C19	H36	1.086463
C19	H35	1.087899
C19	H34	1.092065
C21	C22	1.200792
C22	H37	1.066533

Solvation input


CPCM Dielectric	-0.03772347Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1369.31426399	Eh
Nuclear Repulsion	1928.11284749	Eh
Electronic Energy	-3297.42711148	Eh
One Electron Energy	-5699.34730181	Eh
Two Electron Energy	2401.92019033	Eh
Potential Energy	-2734.05024117	Eh
Kinetic Energy	1364.73597718	Eh
Virial Ratio	2.00335471
Dispersion correction	-0.020145475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62388	-13.16328	4.46059
y	-11.40199	9.07753	-2.32446
z	-10.61049	10.45535	-0.15513
μ [Debye]			12.79110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31426399	Eh
Final Single Point Energy	-1369.33440947
CPCM Dielectric	-0.03772347	Eh
Nuclear Repulsion	1928.11284749	Eh
Dispersion correction	-0.020145475	Eh

Report data

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