pyraclonil_CONF2_octanol

Title:	pyraclonil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362883
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_CONF2_octanol
Cl	1.129944	1.652157	2.006501
N	2.229159	-0.392191	-1.038808
N	0.947281	-0.291371	-1.362497
N	-0.957432	0.707665	-0.375446
N	-1.940823	-1.482493	-0.483132
N	-1.309084	2.016932	-0.348093
N	-5.647370	0.219104	-0.480777
C	4.939885	-0.156066	-0.405821
C	3.926185	0.260436	0.655820
C	4.446250	-1.381778	-1.164599
C	3.164638	-1.073485	-1.917748
C	2.545139	0.242654	0.105135
C	1.359519	0.772415	0.566659
C	0.404788	0.404902	-0.386273
C	-2.025842	-0.128020	-0.447516
C	-3.137853	0.720496	-0.483885
C	-2.604762	2.029775	-0.420753
C	-0.980522	-2.181994	0.369566
C	-3.143092	-2.226669	-0.812480
C	-4.509007	0.413144	-0.486589
C	-0.915936	-1.649080	1.726060
C	-0.851770	-1.165405	2.823693
H	5.104340	0.666850	-1.106975
H	5.899024	-0.362291	0.069633
H	4.150263	1.254752	1.046113
H	3.975205	-0.423029	1.508894
H	5.191976	-1.718341	-1.885604
H	4.279827	-2.208924	-0.468867
H	3.366502	-0.431708	-2.778040
H	2.684900	-1.981350	-2.280836
H	-3.157216	2.957007	-0.421354
H	-1.287843	-3.227177	0.406335
H	0.016653	-2.183814	-0.073720
H	-2.857834	-3.236302	-1.101858
H	-3.640857	-1.781387	-1.671408
H	-3.848985	-2.295333	0.019328
H	-0.800007	-0.744442	3.802577

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	1.702879
N2	N3	1.325953
N2	C11	1.453210
N2	C12	1.345911
N3	C14	1.316096
N4	N6	1.355945
N4	C15	1.358331
N4	C14	1.395502
N5	C19	1.451798
N5	C18	1.462386
N5	C15	1.357606
N6	C17	1.297777
N7	C20	1.154797
C8	H23	1.093551
C8	C9	1.525825
C8	C10	1.523742
C8	H24	1.090199
C9	H25	1.091423
C9	C12	1.486895
C9	H26	1.094195
C10	H28	1.093577
C10	H27	1.090518
C10	C11	1.518159
C11	H29	1.092121
C11	H30	1.089128
C12	C13	1.378168
C13	C14	1.398090
C15	C16	1.399239
C16	C20	1.405182
C16	C17	1.415056
C17	H31	1.079335
C18	H33	1.091267
C18	C21	1.458850
C18	H32	1.090048
C19	H36	1.093117
C19	H34	1.088334
C19	H35	1.088027
C21	C22	1.201190
C22	H37	1.066819

Solvation input


CPCM Dielectric	-0.03504819Eh
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	-1369.31455563	Eh
Nuclear Repulsion	1943.85448900	Eh
Electronic Energy	-3313.16904463	Eh
One Electron Energy	-5731.25410637	Eh
Two Electron Energy	2418.08506174	Eh
Potential Energy	-2734.05867129	Eh
Kinetic Energy	1364.74411567	Eh
Virial Ratio	2.00334894
Dispersion correction	-0.020611491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.45730	-12.15591	4.30139
y	-16.63865	14.40956	-2.22909
z	-7.57101	7.41138	-0.15963
μ [Debye]			12.32085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31455563	Eh
Final Single Point Energy	-1369.33516712
CPCM Dielectric	-0.03504819	Eh
Nuclear Repulsion	1943.854489	Eh
Dispersion correction	-0.020611491	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License