pyrifenox_E_CONF51_octanol

Title:	pyrifenox_E_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213026
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_CONF51_octanol
Cl	-0.588142	-2.178064	-2.121539
Cl	-4.450563	-1.545792	1.534312
O	3.336577	-0.582215	0.132188
N	2.087320	-0.968662	0.498863
N	2.641928	3.747070	-0.113693
C	1.375934	0.441578	-1.408270
C	1.172358	-0.506982	-0.252650
C	-0.209048	-0.812180	0.183560
C	1.385633	1.852459	-0.879585
C	-1.109549	-1.518306	-0.609678
C	-0.655928	-0.359662	1.422309
C	0.201861	2.525048	-0.596461
C	2.577316	2.521716	-0.617304
C	-2.414404	-1.751281	-0.208590
C	-1.953067	-0.580671	1.852581
C	-2.823100	-1.270002	1.024631
C	0.258202	3.802900	-0.065406
C	1.502519	4.369224	0.161856
C	4.297146	-1.160779	0.995839
H	2.303549	0.221353	-1.936396
H	0.564980	0.330245	-2.127427
H	0.024874	0.189160	2.059225
H	-0.756545	2.060986	-0.796578
H	3.525251	2.041185	-0.834431
H	-3.093255	-2.306585	-0.840680
H	-2.276683	-0.212820	2.816194
H	-0.643921	4.353231	0.164577
H	1.581808	5.367569	0.577327
H	4.158905	-0.836665	2.029817
H	5.267781	-0.815202	0.644648
H	4.273853	-2.252118	0.955598

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	1.729991
Cl2	C16	1.727562
O3	C19	1.415388
O3	N4	1.358100
N4	C7	1.270856
N5	C18	1.327123
N5	C13	1.326383
C6	C7	1.508863
C6	C9	1.506714
C6	H20	1.089902
C6	H21	1.089600
C7	C8	1.480442
C8	C11	1.392470
C8	C10	1.392387
C9	C13	1.391691
C9	C12	1.390630
C10	C14	1.384845
C11	C15	1.384395
C11	H22	1.081831
C12	C17	1.384955
C12	H23	1.083486
C13	H24	1.084728
C14	C16	1.385459
C14	H25	1.081082
C15	C16	1.384787
C15	H26	1.081014
C17	C18	1.385892
C17	H27	1.081472
C18	H28	1.084249
C19	H29	1.092369
C19	H31	1.092329
C19	H30	1.088527

Solvation input


CPCM Dielectric	-0.01821255Eh
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	-1645.86325364	Eh
Nuclear Repulsion	1602.52151596	Eh
Electronic Energy	-3248.38476960	Eh
One Electron Energy	-5440.57026379	Eh
Two Electron Energy	2192.18549418	Eh
Potential Energy	-3287.31290282	Eh
Kinetic Energy	1641.44964918	Eh
Virial Ratio	2.00268885
Dispersion correction	-0.015498893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86492	-21.42205	-0.55713
y	12.74375	-12.71989	0.02386
z	3.29366	-3.22461	0.06905
μ [Debye]			1.42823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86325364	Eh
Final Single Point Energy	-1645.87875253
CPCM Dielectric	-0.01821255	Eh
Nuclear Repulsion	1602.52151596	Eh
Dispersion correction	-0.015498893	Eh

Report data

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