pyraflufen-ethyl_CONF95_gas

Title:	pyraflufen-ethyl_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362773
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_CONF95_gas
Cl	-1.802251	-0.260251	-2.003278
Cl	4.837469	-1.677471	-0.403359
F	-0.044324	-2.651653	-1.066315
F	-5.016271	0.375887	-1.954507
F	-6.232488	-0.549940	-0.434506
O	3.815954	0.365905	1.315726
O	-4.312317	0.303085	0.142914
O	2.996938	2.368027	-0.212512
O	2.212400	3.531915	1.540797
N	-2.691133	-0.158393	1.737176
N	-1.405261	-0.472338	1.863104
C	-0.933925	-0.597868	0.638240
C	0.478717	-0.888914	0.392531
C	-1.942551	-0.332233	-0.307287
C	-3.056568	-0.057963	0.448059
C	1.465382	-0.138739	1.028594
C	0.878800	-1.894913	-0.467128
C	2.812390	-0.355006	0.782074
C	2.212226	-2.158129	-0.709888
C	3.174630	-1.384492	-0.089634
C	-3.520803	0.049481	2.898569
C	3.503242	1.570258	1.953830
C	-4.973701	-0.378777	-0.852016
C	2.817258	2.607525	1.073053
C	2.268326	3.160351	-1.159318
C	0.854941	2.647049	-1.338283
H	1.134360	0.636482	1.706996
H	2.497444	-2.957920	-1.378983
H	-4.365149	-0.637624	2.904438
H	-3.895547	1.070873	2.936480
H	-2.902493	-0.137689	3.770291
H	2.885988	1.427235	2.847192
H	4.454464	1.986201	2.292715
H	-4.517580	-1.346018	-1.081592
H	2.833079	3.066774	-2.085575
H	2.274734	4.209150	-0.859551
H	0.361955	3.212092	-2.129922
H	0.844712	1.595561	-1.623068
H	0.261843	2.765664	-0.432305

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	1.703306
Cl2	C20	1.717351
F3	C17	1.335604
F4	C23	1.336719
F5	C23	1.337220
O6	C18	1.345971
O6	C22	1.398367
O7	C15	1.341780
O7	C23	1.375591
O8	C24	1.319970
O8	C25	1.433560
O9	C24	1.199639
N10	C15	1.343671
N10	C21	1.442358
N10	N11	1.329619
N11	C12	1.318411
C12	C14	1.407803
C12	C13	1.463092
C13	C16	1.393143
C13	C17	1.382430
C14	C15	1.373610
C16	C18	1.386353
C16	H27	1.082022
C17	C19	1.380666
C18	C20	1.396758
C19	C20	1.381829
C19	H28	1.081066
C21	H31	1.085007
C21	H30	1.088628
C21	H29	1.088608
C22	H32	1.095241
C22	H33	1.092097
C22	C24	1.523898
C23	H34	1.093758
C25	H36	1.090817
C25	C26	1.514320
C25	H35	1.088878
C26	H38	1.089419
C26	H39	1.089326
C26	H37	1.090413

Total SCF energy

	Value	Units
Total Energy	-2209.90225164	Eh
Nuclear Repulsion	2826.26948627	Eh
Electronic Energy	-5036.17173792	Eh
One Electron Energy	-8663.44444906	Eh
Two Electron Energy	3627.27271114	Eh
Potential Energy	-4413.70138113	Eh
Kinetic Energy	2203.79912948	Eh
Virial Ratio	2.00276936
Dispersion correction	-0.022211275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42780	-8.90994	-0.48214
y	19.10033	-19.07189	0.02844
z	12.89386	-12.53496	0.35890
μ [Debye]			1.52947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90225164	Eh
Final Single Point Energy	-2209.92446292
Nuclear Repulsion	2826.26948627	Eh
Dispersion correction	-0.022211275	Eh

Report data

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