pyrifenox_E_CONF19_gas

Title:	pyrifenox_E_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213121
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_gas
Cl	0.258551	0.434951	1.941677
Cl	-4.495589	-1.655482	0.670581
O	3.411551	-1.062734	-0.418163
N	2.135693	-1.363288	-0.058725
N	2.120874	3.503920	0.069727
C	1.499372	0.302137	-1.792648
C	1.259352	-0.728160	-0.718441
C	-0.152602	-0.971691	-0.336909
C	1.259989	1.670471	-1.212367
C	-0.701654	-0.479392	0.844346
C	-0.989926	-1.670250	-1.200830
C	0.018795	2.287347	-1.268815
C	2.272850	2.332219	-0.523110
C	-2.036719	-0.686774	1.160169
C	-2.322635	-1.894656	-0.906330
C	-2.835116	-1.396430	0.280820
C	-0.154437	3.512398	-0.645900
C	0.927076	4.076553	0.011697
C	4.315024	-1.802466	0.373831
H	2.508032	0.223306	-2.194608
H	0.803796	0.125286	-2.616669
H	-0.581500	-2.060130	-2.124935
H	-0.805289	1.812596	-1.788304
H	3.256249	1.877753	-0.449762
H	-2.445237	-0.295102	2.080664
H	-2.952675	-2.450134	-1.586192
H	-1.108597	4.020748	-0.666886
H	0.827927	5.034008	0.510972
H	4.197031	-2.878244	0.226146
H	4.199395	-1.576166	1.435707
H	5.311608	-1.505800	0.052248

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	1.721090
Cl2	C16	1.725164
O3	C19	1.410929
O3	N4	1.359170
N4	C7	1.267512
N5	C18	1.325304
N5	C13	1.321906
C6	C7	1.507661
C6	C9	1.505446
C6	H21	1.092755
C6	H20	1.088660
C7	C8	1.482730
C8	C10	1.392544
C8	C11	1.391207
C9	C13	1.392434
C9	C12	1.387186
C10	C14	1.387498
C11	C15	1.383185
C11	H22	1.082953
C12	C17	1.385201
C12	H23	1.083684
C13	H24	1.085814
C14	C16	1.383584
C14	H25	1.080558
C15	C16	1.385710
C15	H26	1.080610
C17	C18	1.385776
C17	H27	1.081333
C18	H28	1.084355
C19	H29	1.092260
C19	H30	1.091862
C19	H31	1.088396

Total SCF energy

	Value	Units
Total Energy	-1645.84331455	Eh
Nuclear Repulsion	1641.86212149	Eh
Electronic Energy	-3287.70543604	Eh
One Electron Energy	-5519.26759366	Eh
Two Electron Energy	2231.56215762	Eh
Potential Energy	-3287.33084183	Eh
Kinetic Energy	1641.48752728	Eh
Virial Ratio	2.00265356
Dispersion correction	-0.016659908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99050	-18.23353	-0.24303
y	3.03994	-3.53214	-0.49220
z	-10.41561	9.50553	-0.91008
μ [Debye]			2.70145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84331455	Eh
Final Single Point Energy	-1645.85997445
Nuclear Repulsion	1641.86212149	Eh
Dispersion correction	-0.016659908	Eh

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