pyrifenox_E_CONF69_water

Title:	pyrifenox_E_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212944
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_CONF69_water
Cl	-0.762363	-1.940926	-2.231052
Cl	-4.435427	-2.096957	1.662306
O	3.149753	-0.343895	-0.029173
N	1.958681	-0.839255	0.398156
N	3.044762	3.746208	-0.582906
C	1.070518	0.634803	-1.371477
C	0.969858	-0.384100	-0.264662
C	-0.359505	-0.832301	0.202500
C	1.426608	1.987178	-0.810947
C	-1.246040	-1.516039	-0.625831
C	-0.767880	-0.566322	1.506739
C	0.528854	2.710428	-0.034339
C	2.670509	2.560259	-1.046823
C	-2.500403	-1.910493	-0.192893
C	-2.015467	-0.949488	1.969379
C	-2.872129	-1.614705	1.108616
C	0.908034	3.946910	0.462270
C	2.174169	4.420615	0.160607
C	4.205410	-0.824956	0.783050
H	1.814740	0.326765	-2.107946
H	0.117348	0.704170	-1.894382
H	-0.099179	-0.036824	2.171736
H	-0.459750	2.319877	0.176667
H	3.398021	2.031042	-1.652108
H	-3.167165	-2.446743	-0.853542
H	-2.310886	-0.726944	2.984836
H	0.233756	4.537049	1.067089
H	2.497892	5.385861	0.531206
H	5.117868	-0.389682	0.381165
H	4.285187	-1.913123	0.743910
H	4.091745	-0.509983	1.822144

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	1.729511
Cl2	C16	1.727148
O3	C19	1.416170
O3	N4	1.358913
N4	C7	1.274466
N5	C18	1.328747
N5	C13	1.327313
C6	C7	1.507758
C6	C9	1.506623
C6	H20	1.091394
C6	H21	1.089392
C7	C8	1.478625
C8	C10	1.392686
C8	C11	1.392320
C9	C12	1.390026
C9	C13	1.389730
C10	C14	1.384361
C11	C15	1.384675
C11	H22	1.081550
C12	C17	1.385383
C12	H23	1.083693
C13	H24	1.084304
C14	C16	1.385495
C14	H25	1.081015
C15	C16	1.384665
C15	H26	1.080718
C17	C18	1.385097
C17	H27	1.081074
C18	H28	1.083439
C19	H30	1.091789
C19	H31	1.091716
C19	H29	1.087913

Solvation input


CPCM Dielectric	-0.02161299Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85652246	Eh
Nuclear Repulsion	1593.12362350	Eh
Electronic Energy	-3238.98014597	Eh
One Electron Energy	-5421.82454820	Eh
Two Electron Energy	2182.84440223	Eh
Potential Energy	-3287.30757372	Eh
Kinetic Energy	1641.45105126	Eh
Virial Ratio	2.00268389
Dispersion correction	-0.015238900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.54668	-22.21895	-0.67227
y	14.32931	-14.20735	0.12195
z	3.85572	-3.30086	0.55486
μ [Debye]			2.23720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85652246	Eh
Final Single Point Energy	-1645.87176136
CPCM Dielectric	-0.02161299	Eh
Nuclear Repulsion	1593.1236235	Eh
Dispersion correction	-0.015238900	Eh

Report data

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