pyrifenox_E_CONF2_gas

Title:	pyrifenox_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213120
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_CONF2_gas
Cl	0.020924	0.002243	-1.979285
Cl	-4.495217	-1.928606	0.131948
O	3.451188	-1.043864	0.246085
N	2.149803	-1.411074	0.090179
N	-0.264651	3.498834	0.270501
C	1.662144	0.534457	1.560473
C	1.333961	-0.669423	0.715432
C	-0.103497	-0.989083	0.539275
C	1.327696	1.782808	0.788961
C	-0.788071	-0.723311	-0.643350
C	-0.822335	-1.536909	1.596651
C	2.191988	2.288247	-0.174172
C	0.112267	2.434748	0.962091
C	-2.138996	-1.008592	-0.775118
C	-2.168577	-1.835299	1.488880
C	-2.816852	-1.567408	0.293847
C	1.811892	3.402774	-0.899365
C	0.570560	3.967801	-0.642576
C	4.283168	-1.948217	-0.446481
H	1.064989	0.497892	2.475132
H	2.709996	0.533148	1.856431
H	-0.308792	-1.747887	2.526416
H	3.144235	1.805185	-0.356192
H	-0.594365	2.070563	1.702767
H	-2.653390	-0.791820	-1.700239
H	-2.705686	-2.271376	2.318960
H	2.458688	3.825502	-1.655998
H	0.238130	4.838385	-1.197217
H	4.207090	-2.960419	-0.042993
H	5.301313	-1.587851	-0.311291
H	4.050626	-1.975534	-1.513068

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	1.722099
Cl2	C16	1.724408
O3	C19	1.410565
O3	N4	1.361159
N4	C7	1.267512
N5	C13	1.323874
N5	C18	1.323336
C6	C7	1.507025
C6	C9	1.505147
C6	H20	1.092947
C6	H21	1.088846
C7	C8	1.483071
C8	C10	1.392077
C8	C11	1.391002
C9	C13	1.390060
C9	C12	1.389278
C10	C14	1.386992
C11	C15	1.383119
C11	H22	1.082913
C12	C17	1.382949
C12	H23	1.083169
C13	H24	1.086536
C14	C16	1.383637
C14	H25	1.080481
C15	C16	1.385688
C15	H26	1.080593
C17	C18	1.387840
C17	H27	1.081452
C18	H28	1.084460
C19	H29	1.092311
C19	H31	1.091984
C19	H30	1.088466

Total SCF energy

	Value	Units
Total Energy	-1645.84366655	Eh
Nuclear Repulsion	1639.66823566	Eh
Electronic Energy	-3285.51190221	Eh
One Electron Energy	-5514.97770336	Eh
Two Electron Energy	2229.46580116	Eh
Potential Energy	-3287.33051125	Eh
Kinetic Energy	1641.48684470	Eh
Virial Ratio	2.00265419
Dispersion correction	-0.016531634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12184	-20.96430	1.15754
y	4.79174	-5.18252	-0.39078
z	6.33263	-5.96608	0.36655
μ [Debye]			3.24212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84366655	Eh
Final Single Point Energy	-1645.86019818
Nuclear Repulsion	1639.66823566	Eh
Dispersion correction	-0.016531634	Eh

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