pyrifenox_E_CONF24_octanol

Title:	pyrifenox_E_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434392
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_CONF24_octanol
Cl	-0.344765	-1.685299	-2.337528
Cl	-4.313900	-0.854060	1.157102
O	3.616311	-1.324843	0.268992
N	2.288368	-1.492447	0.507948
N	1.344670	3.584970	0.918218
C	1.973251	0.438751	-1.033062
C	1.538907	-0.683599	-0.121468
C	0.091596	-0.800807	0.185973
C	1.327776	1.725657	-0.598524
C	-0.852255	-1.189666	-0.758353
C	-0.368140	-0.451625	1.452222
C	0.132800	2.178864	-1.142868
C	1.885366	2.477235	0.430321
C	-2.208045	-1.215059	-0.474141
C	-1.715242	-0.469481	1.768185
C	-2.624597	-0.844594	0.793300
C	-0.443944	3.333548	-0.640324
C	0.197538	3.997705	0.393156
C	4.364094	-2.254372	1.030348
H	3.057745	0.536301	-1.027605
H	1.687389	0.205958	-2.060785
H	0.345250	-0.141435	2.204232
H	-0.344056	1.637334	-1.951208
H	2.821231	2.160031	0.881516
H	-2.921607	-1.523039	-1.225812
H	-2.046201	-0.185410	2.757249
H	-1.374724	3.713209	-1.039066
H	-0.229996	4.902509	0.810351
H	5.409879	-2.069330	0.791792
H	4.118584	-3.285802	0.767672
H	4.215927	-2.113508	2.103600

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	1.731182
Cl2	C16	1.728058
O3	N4	1.359641
O3	C19	1.415227
N4	C7	1.269682
N5	C18	1.327385
N5	C13	1.325697
C6	C9	1.503858
C6	H20	1.088886
C6	H21	1.091844
C6	C7	1.509744
C7	C8	1.484239
C8	C10	1.390618
C8	C11	1.391644
C9	C13	1.390790
C9	C12	1.389127
C10	C14	1.385492
C11	C15	1.383776
C11	H22	1.081971
C12	C17	1.385092
C12	H23	1.083540
C13	H24	1.086296
C14	C16	1.384618
C14	H25	1.081218
C15	H26	1.080962
C15	C16	1.384932
C17	C18	1.385888
C17	H27	1.081429
C18	H28	1.084208
C19	H30	1.092301
C19	H29	1.088492
C19	H31	1.092550

Solvation input


CPCM Dielectric	-0.01826902Eh
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	-1645.86180039	Eh
Nuclear Repulsion	1628.90378511	Eh
Electronic Energy	-3274.76558550	Eh
One Electron Energy	-5493.41021937	Eh
Two Electron Energy	2218.64463387	Eh
Potential Energy	-3287.31742003	Eh
Kinetic Energy	1641.45561965	Eh
Virial Ratio	2.00268431
Dispersion correction	-0.016286795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.21095	-20.18498	0.02597
y	7.08925	-7.23419	-0.14494
z	4.39578	-4.85207	-0.45629
μ [Debye]			1.21870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86180039	Eh
Final Single Point Energy	-1645.87808718
CPCM Dielectric	-0.01826902	Eh
Nuclear Repulsion	1628.90378511	Eh
Dispersion correction	-0.016286795	Eh

Report data

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