pyrifenox_E_CONF14_octanol

Title:	pyrifenox_E_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213061
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF14_octanol
Cl	0.213010	-0.243323	2.338642
Cl	-4.437106	-1.293593	-0.080066
O	3.575851	-1.410747	0.120037
N	2.235645	-1.591277	0.273593
N	-0.364787	3.210862	-1.628015
C	2.009639	0.304774	-1.323932
C	1.526141	-0.790540	-0.407806
C	0.057363	-0.947571	-0.280143
C	1.299116	1.593844	-1.018113
C	-0.631304	-0.715685	0.907720
C	-0.689626	-1.280798	-1.407057
C	1.568605	2.308088	0.143477
C	0.318771	2.099295	-1.863864
C	-2.012283	-0.821530	0.980277
C	-2.067191	-1.397409	-1.362419
C	-2.715876	-1.164331	-0.161063
C	0.862843	3.471084	0.400491
C	-0.095850	3.879282	-0.513888
C	4.282446	-2.273063	0.990649
H	3.087573	0.434309	-1.235951
H	1.815276	0.010739	-2.359674
H	-0.181810	-1.462103	-2.345594
H	2.323979	1.962001	0.838686
H	0.077523	1.574231	-2.783229
H	-2.527613	-0.632867	1.911852
H	-2.621358	-1.664682	-2.251160
H	1.047557	4.052458	1.293460
H	-0.668874	4.783090	-0.339918
H	5.339443	-2.080794	0.815159
H	4.075716	-3.324613	0.779903
H	4.055516	-2.066961	2.039068

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	1.727290
Cl2	C16	1.727976
O3	C19	1.414507
O3	N4	1.361001
N4	C7	1.268416
N5	C18	1.326797
N5	C13	1.326068
C6	C7	1.507571
C6	C9	1.503353
C6	H21	1.094073
C6	H20	1.089248
C7	C8	1.482655
C8	C10	1.392498
C8	C11	1.392468
C9	C12	1.389986
C9	C13	1.389911
C10	C14	1.386929
C11	C15	1.383212
C11	H22	1.082405
C12	C17	1.384455
C12	H23	1.083366
C13	H24	1.085875
C14	C16	1.383912
C14	H25	1.081199
C15	C16	1.385054
C15	H26	1.080924
C17	C18	1.386292
C17	H27	1.081438
C18	H28	1.084201
C19	H31	1.092318
C19	H30	1.092204
C19	H29	1.088580

Solvation input


CPCM Dielectric	-0.02042300Eh
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	-1645.86171559	Eh
Nuclear Repulsion	1638.78163201	Eh
Electronic Energy	-3284.64334760	Eh
One Electron Energy	-5513.59594963	Eh
Two Electron Energy	2228.95260203	Eh
Potential Energy	-3287.31963753	Eh
Kinetic Energy	1641.45792194	Eh
Virial Ratio	2.00268286
Dispersion correction	-0.016355999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.74642	-19.40444	1.34197
y	3.58272	-3.88870	-0.30598
z	-6.45882	6.37867	-0.08015
μ [Debye]			3.50450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86171559	Eh
Final Single Point Energy	-1645.87807159
CPCM Dielectric	-0.020423	Eh
Nuclear Repulsion	1638.78163201	Eh
Dispersion correction	-0.016355999	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License