pyrifenox_E_CONF17_octanol

Title:	pyrifenox_E_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434395
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF17_octanol
Cl	-0.161990	0.211137	2.031226
Cl	-4.531279	-2.151839	0.059350
O	3.350116	-0.809406	0.106098
N	2.063559	-1.211123	0.288932
N	-0.036022	3.480446	-0.620715
C	1.600252	0.256367	-1.653051
C	1.254602	-0.714573	-0.552898
C	-0.172184	-1.066054	-0.368587
C	1.441730	1.657878	-1.124433
C	-0.897085	-0.706544	0.766204
C	-0.846324	-1.749829	-1.377805
C	2.504608	2.363712	-0.574286
C	0.194005	2.274307	-1.118961
C	-2.237408	-1.035543	0.906147
C	-2.180620	-2.095286	-1.261740
C	-2.863090	-1.734543	-0.111177
C	2.276767	3.628598	-0.057121
C	0.989339	4.140466	-0.097158
C	4.176809	-1.357011	1.114501
H	2.614686	0.095205	-2.015581
H	0.925264	0.101444	-2.496166
H	-0.311403	-2.030450	-2.276299
H	3.498041	1.933981	-0.553657
H	-0.661677	1.762167	-1.549463
H	-2.782357	-0.744401	1.793330
H	-2.675857	-2.635813	-2.056217
H	3.081311	4.210473	0.371649
H	0.779000	5.125471	0.304476
H	3.878517	-1.020670	2.110189
H	5.183308	-0.997568	0.908364
H	4.180194	-2.449064	1.092305

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	C10	1.727074
Cl2	C16	1.728025
O3	N4	1.360159
O3	C19	1.414273
N4	C7	1.268720
N5	C13	1.325116
N5	C18	1.327066
C6	H21	1.091079
C6	H20	1.089255
C6	C9	1.506253
C6	C7	1.507493
C7	C8	1.480955
C8	C11	1.393030
C8	C10	1.393729
C9	C12	1.389451
C9	C13	1.391701
C10	C14	1.387188
C11	C15	1.383169
C11	H22	1.082673
C12	H23	1.082591
C12	C17	1.385391
C13	H24	1.086191
C14	H25	1.081123
C14	C16	1.383845
C15	C16	1.385531
C15	H26	1.081029
C17	H27	1.081533
C17	C18	1.386031
C18	H28	1.084337
C19	H30	1.088454
C19	H31	1.092284
C19	H29	1.092473

Solvation input


CPCM Dielectric	-0.02017619Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86155878	Eh
Nuclear Repulsion	1629.21712900	Eh
Electronic Energy	-3275.07868777	Eh
One Electron Energy	-5494.62471084	Eh
Two Electron Energy	2219.54602307	Eh
Potential Energy	-3287.31521098	Eh
Kinetic Energy	1641.45365220	Eh
Virial Ratio	2.00268537
Dispersion correction	-0.016167484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.07875	-21.48421	1.59454
y	5.75490	-6.29426	-0.53936
z	-6.92024	6.08703	-0.83320
μ [Debye]			4.77405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86155878	Eh
Final Single Point Energy	-1645.87772626
CPCM Dielectric	-0.02017619	Eh
Nuclear Repulsion	1629.217129	Eh
Dispersion correction	-0.016167484	Eh

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