pyrifenox_E_CONF15_water

Title:	pyrifenox_E_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434364
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_CONF15_water
Cl	0.333000	-1.141082	-2.114557
Cl	-4.440180	-1.173865	0.285787
O	3.568504	-1.348125	0.555834
N	2.233336	-1.572885	0.394707
N	-0.344069	3.662275	0.525139
C	1.974314	0.770826	1.191294
C	1.506792	-0.573730	0.698787
C	0.043861	-0.761251	0.560710
C	1.259996	1.877294	0.468357
C	-0.582909	-1.020925	-0.655445
C	-0.763062	-0.613891	1.686456
C	1.480136	2.114067	-0.883479
C	0.333043	2.684329	1.114927
C	-1.960509	-1.152267	-0.750166
C	-2.138631	-0.741496	1.621548
C	-2.723912	-1.013769	0.395829
C	0.781260	3.130124	-1.512543
C	-0.119236	3.874003	-0.766644
C	4.311968	-2.446465	0.059646
H	1.779936	0.841251	2.265709
H	3.051491	0.872342	1.066577
H	-0.304366	-0.401452	2.643454
H	2.190915	1.513190	-1.437695
H	0.131867	2.532311	2.170461
H	-2.426862	-1.352076	-1.704807
H	-2.740133	-0.629582	2.512441
H	0.928515	3.344226	-2.561933
H	-0.681554	4.675438	-1.230806
H	4.151406	-2.594354	-1.010145
H	4.075298	-3.371228	0.589474
H	5.358966	-2.202139	0.227425

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	1.726944
Cl2	C16	1.727228
O3	N4	1.363507
O3	C19	1.416083
N4	C7	1.272258
N5	C13	1.327670
N5	C18	1.328187
C6	H20	1.094125
C6	H21	1.089114
C6	C9	1.502385
C6	C7	1.506310
C7	C8	1.481350
C8	C10	1.392589
C8	C11	1.392890
C9	C13	1.388740
C9	C12	1.389958
C10	C14	1.387085
C11	C15	1.382999
C11	H22	1.082302
C12	H23	1.083243
C12	C17	1.384385
C13	H24	1.085234
C14	H25	1.081087
C14	C16	1.383933
C15	H26	1.080750
C15	C16	1.385306
C17	H27	1.081084
C17	C18	1.385862
C18	H28	1.083488
C19	H31	1.088141
C19	H29	1.091835
C19	H30	1.091750

Solvation input


CPCM Dielectric	-0.02350892Eh
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	-1645.85493252	Eh
Nuclear Repulsion	1636.75676717	Eh
Electronic Energy	-3282.61169969	Eh
One Electron Energy	-5509.55829983	Eh
Two Electron Energy	2226.94660014	Eh
Potential Energy	-3287.30719227	Eh
Kinetic Energy	1641.45225975	Eh
Virial Ratio	2.00268218
Dispersion correction	-0.016274476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.29358	-18.99949	1.29410
y	6.05514	-6.29767	-0.24253
z	5.80056	-5.62934	0.17122
μ [Debye]			3.37478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85493252	Eh
Final Single Point Energy	-1645.871207
CPCM Dielectric	-0.02350892	Eh
Nuclear Repulsion	1636.75676717	Eh
Dispersion correction	-0.016274476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License