pyraflufen-ethyl_CONF91_gas

Title:	pyraflufen-ethyl_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362776
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF91_gas
Cl	-1.257406	1.354823	-0.975878
Cl	4.890479	-1.663731	0.363857
F	0.408018	-3.513346	-0.905987
F	-5.369445	0.365559	1.229418
F	-5.615390	1.736047	-0.429862
O	3.322124	0.553790	1.254463
O	-4.236513	0.086914	-0.666802
O	2.624369	2.092174	-0.767237
O	1.630111	3.618096	0.542879
N	-3.103682	-1.817355	0.147759
N	-1.871805	-2.256486	0.362776
C	-1.055448	-1.270920	0.036701
C	0.399610	-1.394423	0.127897
C	-1.798232	-0.157310	-0.401749
C	-3.107898	-0.554002	-0.312357
C	1.152458	-0.355805	0.675993
C	1.077511	-2.508950	-0.339461
C	2.535272	-0.412519	0.747132
C	2.453299	-2.603425	-0.263113
C	3.178250	-1.559110	0.277261
C	-4.241208	-2.645496	0.468682
C	2.764898	1.794368	1.571613
C	-4.724899	1.004512	0.231503
C	2.261851	2.610357	0.388639
C	2.183529	2.726265	-1.973466
C	2.271615	1.705745	-3.081901
H	0.619257	0.504119	1.057525
H	2.956738	-3.483842	-0.637604
H	-3.932336	-3.682094	0.379585
H	-5.053948	-2.450283	-0.225770
H	-4.587650	-2.459523	1.484150
H	1.954553	1.723239	2.305948
H	3.563173	2.365973	2.049541
H	-3.947967	1.641511	0.664012
H	2.821758	3.590640	-2.171095
H	1.163004	3.092483	-1.854413
H	3.285889	1.326518	-3.200283
H	1.608607	0.862668	-2.889869
H	1.971333	2.163091	-4.024388

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	C14	1.705480
Cl2	C20	1.717607
F3	C17	1.333411
F4	C23	1.348901
F5	C23	1.328729
O6	C18	1.345464
O6	C22	1.396467
O7	C15	1.345428
O7	C23	1.373848
O8	C24	1.317567
O8	C25	1.432271
O9	C24	1.199343
N10	N11	1.325364
N10	C21	1.443182
N10	C15	1.344539
N11	C12	1.320645
C12	C14	1.408579
C12	C13	1.463135
C13	C16	1.394961
C13	C17	1.385692
C14	C15	1.371343
C16	C18	1.385804
C16	H27	1.081360
C17	C19	1.381140
C18	C20	1.396019
C19	C20	1.381359
C19	H28	1.081124
C21	H29	1.085300
C21	H31	1.088937
C21	H30	1.086701
C22	H32	1.095886
C22	H33	1.091966
C22	C24	1.522604
C23	H34	1.093826
C25	H35	1.092491
C25	H36	1.090761
C25	C26	1.509254
C26	H38	1.089603
C26	H37	1.089302
C26	H39	1.089778

Total SCF energy

	Value	Units
Total Energy	-2209.90368474	Eh
Nuclear Repulsion	2820.14628462	Eh
Electronic Energy	-5030.04996936	Eh
One Electron Energy	-8651.01562372	Eh
Two Electron Energy	3620.96565436	Eh
Potential Energy	-4413.69653150	Eh
Kinetic Energy	2203.79284676	Eh
Virial Ratio	2.00277287
Dispersion correction	-0.021864494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57503	-8.03222	-0.45719
y	7.18573	-7.18462	0.00111
z	-5.03831	4.95122	-0.08709
μ [Debye]			1.18297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90368474	Eh
Final Single Point Energy	-2209.92554924
Nuclear Repulsion	2820.14628462	Eh
Dispersion correction	-0.021864494	Eh

Report data

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