pyrifenox_E_CONF19_octanol

Title:	pyrifenox_E_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213056
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_CONF19_octanol
Cl	0.041602	0.106647	2.072741
Cl	-4.587261	-2.087860	0.562268
O	3.258965	-0.838482	-0.307438
N	1.999032	-1.225050	0.021637
N	2.572937	3.523312	-0.424258
C	1.337076	0.263194	-1.843406
C	1.104119	-0.713326	-0.719156
C	-0.294483	-1.049052	-0.368237
C	1.327875	1.657949	-1.274699
C	-0.861642	-0.736053	0.866492
C	-1.106355	-1.674035	-1.312443
C	0.139842	2.310919	-0.967446
C	2.515077	2.320269	-0.979243
C	-2.180396	-1.052049	1.160025
C	-2.421751	-2.005728	-1.043448
C	-2.945160	-1.691137	0.200159
C	0.188738	3.564567	-0.381456
C	1.429296	4.126717	-0.125522
C	4.189265	-1.393039	0.603111
H	2.280594	0.062210	-2.350249
H	0.544270	0.159855	-2.585641
H	-0.695710	-1.919911	-2.283612
H	-0.815546	1.849213	-1.187230
H	3.465634	1.852421	-1.213034
H	-2.601776	-0.796734	2.122364
H	-3.024038	-2.500375	-1.792527
H	-0.716519	4.099304	-0.128120
H	1.502198	5.105458	0.335443
H	4.171050	-2.485270	0.589238
H	4.012646	-1.044836	1.623321
H	5.171214	-1.052277	0.279417

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	1.726566
Cl2	C16	1.727718
O3	C19	1.414953
O3	N4	1.358365
N4	C7	1.269451
N5	C18	1.327123
N5	C13	1.326148
C6	C7	1.507249
C6	C9	1.506271
C6	H21	1.090932
C6	H20	1.089730
C7	C8	1.480521
C8	C10	1.394343
C8	C11	1.393293
C9	C13	1.391190
C9	C12	1.390035
C10	C14	1.387490
C11	C15	1.382984
C11	H22	1.082707
C12	C17	1.384705
C12	H23	1.083625
C13	H24	1.084942
C14	C16	1.383705
C14	H25	1.081131
C15	C16	1.385454
C15	H26	1.080992
C17	C18	1.385821
C17	H27	1.081486
C18	H28	1.084314
C19	H29	1.092471
C19	H30	1.092368
C19	H31	1.088632

Solvation input


CPCM Dielectric	-0.02018563Eh
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	-1645.86117625	Eh
Nuclear Repulsion	1626.39794136	Eh
Electronic Energy	-3272.25911761	Eh
One Electron Energy	-5488.70156709	Eh
Two Electron Energy	2216.44244948	Eh
Potential Energy	-3287.31614056	Eh
Kinetic Energy	1641.45496432	Eh
Virial Ratio	2.00268433
Dispersion correction	-0.016103891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71934	-19.40803	-0.68869
y	5.80932	-6.37375	-0.56443
z	-9.78278	8.64402	-1.13876
μ [Debye]			3.67433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86117625	Eh
Final Single Point Energy	-1645.87728014
CPCM Dielectric	-0.02018563	Eh
Nuclear Repulsion	1626.39794136	Eh
Dispersion correction	-0.016103891	Eh

Report data

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