pyrifenox_Z_CONF2_octanol

Title:	pyrifenox_Z_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434311
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_Z_CONF2_octanol
Cl	0.456320	-0.320288	-1.901093
Cl	-4.494868	0.928246	-0.285920
O	0.511429	-3.101030	-0.175140
N	1.395232	-2.388758	0.575268
N	3.510822	1.961974	-0.625689
C	1.816714	-0.375531	1.777242
C	0.933989	-1.270132	0.955231
C	-0.416796	-0.761536	0.617678
C	2.123691	0.879718	1.005684
C	-0.731868	-0.287654	-0.651458
C	-1.395718	-0.697729	1.602873
C	1.309421	2.002816	1.062402
C	3.210337	0.922252	0.138162
C	-1.980853	0.237489	-0.940848
C	-2.656037	-0.188375	1.339115
C	-2.932956	0.276967	0.064449
C	1.607727	3.094171	0.261609
C	2.715725	3.023895	-0.566682
C	1.128670	-4.270600	-0.674256
H	1.313303	-0.124252	2.714701
H	2.733553	-0.909348	2.030715
H	-1.171903	-1.056944	2.599208
H	0.452427	2.029122	1.724878
H	3.870575	0.063205	0.062829
H	-2.204909	0.607982	-1.931459
H	-3.404587	-0.154637	2.118242
H	0.993765	3.984332	0.277846
H	2.976291	3.861078	-1.204584
H	1.973247	-4.038712	-1.327565
H	0.368511	-4.789750	-1.255737
H	1.468260	-4.928413	0.129741

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	1.724657
Cl2	C16	1.728147
O3	N4	1.360717
O3	C19	1.413505
N4	C7	1.268243
N5	C13	1.324682
N5	C18	1.327907
C6	H21	1.090781
C6	H20	1.093340
C6	C9	1.505054
C6	C7	1.501738
C7	C8	1.482306
C8	C10	1.390878
C8	C11	1.390312
C9	C13	1.391116
C9	C12	1.388381
C10	C14	1.385455
C11	H22	1.082503
C11	C15	1.384707
C12	C17	1.386114
C12	H23	1.083515
C13	H24	1.086071
C14	C16	1.385165
C14	H25	1.081100
C15	C16	1.384919
C15	H26	1.080974
C17	H27	1.081480
C17	C18	1.385159
C18	H28	1.084292
C19	H31	1.092909
C19	H29	1.092655
C19	H30	1.088797

Solvation input


CPCM Dielectric	-0.02097776Eh
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	-1645.86313240	Eh
Nuclear Repulsion	1658.30269495	Eh
Electronic Energy	-3304.16582735	Eh
One Electron Energy	-5552.59538482	Eh
Two Electron Energy	2248.42955747	Eh
Potential Energy	-3287.33358384	Eh
Kinetic Energy	1641.47045145	Eh
Virial Ratio	2.00267606
Dispersion correction	-0.016907757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24440	-15.20466	-0.96026
y	-5.73617	5.61901	-0.11716
z	8.59447	-7.18945	1.40502
μ [Debye]			4.33591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8631324	Eh
Final Single Point Energy	-1645.88004015
CPCM Dielectric	-0.02097776	Eh
Nuclear Repulsion	1658.30269495	Eh
Dispersion correction	-0.016907757	Eh

Report data

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