pyrifenox_E_CONF54_octanol

Title:	pyrifenox_E_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434376
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_CONF54_octanol
Cl	-0.311451	-1.079441	2.881753
Cl	-4.524041	-2.154228	-0.248586
O	3.275175	-0.515084	-0.240297
N	2.027241	-1.046425	-0.280964
N	0.207491	3.455594	-1.650048
C	1.412127	1.012908	0.942034
C	1.155461	-0.330310	0.304618
C	-0.236758	-0.819258	0.190363
C	1.449858	2.073554	-0.128473
C	-1.012097	-1.142262	1.300753
C	-0.823457	-0.944944	-1.066004
C	2.638937	2.593822	-0.624251
C	0.264905	2.553297	-0.680978
C	-2.328542	-1.554749	1.182033
C	-2.136815	-1.356581	-1.217154
C	-2.879040	-1.650457	-0.085832
C	2.590563	3.545891	-1.630377
C	1.353209	3.937258	-2.116233
C	4.192505	-1.372273	-0.893347
H	0.616640	1.242357	1.650689
H	2.346758	1.003883	1.503693
H	-0.242514	-0.702720	-1.945821
H	3.590502	2.269176	-0.223651
H	-0.689151	2.191031	-0.309247
H	-2.908086	-1.804967	2.059526
H	-2.570051	-1.439489	-2.203959
H	3.495676	3.978416	-2.034559
H	1.284570	4.673303	-2.909446
H	3.940756	-1.506216	-1.947809
H	4.248076	-2.350552	-0.410478
H	5.163996	-0.886939	-0.821086

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	1.730437
Cl2	C16	1.728092
O3	N4	1.356951
O3	C19	1.415183
N4	C7	1.271113
N5	C13	1.325343
N5	C18	1.327403
C6	C7	1.508778
C6	C9	1.507441
C6	H21	1.090448
C6	H20	1.089788
C7	C8	1.479999
C8	C11	1.392290
C8	C10	1.392282
C9	C12	1.389382
C9	C13	1.392670
C10	C14	1.384654
C11	H22	1.081779
C11	C15	1.384630
C12	C17	1.386025
C12	H23	1.082290
C13	H24	1.086114
C14	C16	1.385529
C14	H25	1.080960
C15	C16	1.384612
C15	H26	1.080903
C17	C18	1.385738
C17	H27	1.081513
C18	H28	1.084279
C19	H30	1.092374
C19	H31	1.088377
C19	H29	1.092341

Solvation input


CPCM Dielectric	-0.01813643Eh
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	-1645.86343522	Eh
Nuclear Repulsion	1599.37628818	Eh
Electronic Energy	-3245.23972340	Eh
One Electron Energy	-5434.53663819	Eh
Two Electron Energy	2189.29691479	Eh
Potential Energy	-3287.31337039	Eh
Kinetic Energy	1641.44993516	Eh
Virial Ratio	2.00268878
Dispersion correction	-0.015397420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.74351	-22.21102	1.53248
y	10.71157	-10.68935	0.02222
z	-10.68534	10.60264	-0.08270
μ [Debye]			3.90134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86343522	Eh
Final Single Point Energy	-1645.87883264
CPCM Dielectric	-0.01813643	Eh
Nuclear Repulsion	1599.37628818	Eh
Dispersion correction	-0.015397420	Eh

Report data

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