pyraflufen-ethyl_CONF173_gas

Title:	pyraflufen-ethyl_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362840
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_CONF173_gas
Cl	-2.249218	-2.026925	2.022596
Cl	4.690923	-1.885664	0.432490
F	-0.196513	-2.921462	-0.039122
F	-5.488671	-0.705485	-0.926894
F	-6.437430	-0.852651	1.015933
O	3.728643	0.791134	0.663276
O	-4.486314	0.074413	0.901340
O	3.223950	2.160348	-1.535366
O	2.557749	3.984734	-0.410184
N	-2.687856	0.989890	-0.308933
N	-1.385709	0.818617	-0.495271
C	-1.037957	-0.236650	0.220714
C	0.360559	-0.661427	0.285008
C	-2.157484	-0.752358	0.898574
C	-3.194520	0.064062	0.523473
C	1.366356	0.292419	0.442070
C	0.735857	-1.986453	0.161495
C	2.704997	-0.063976	0.489263
C	2.059875	-2.375590	0.207529
C	3.039474	-1.416234	0.372016
C	-3.400478	2.029139	-1.011424
C	3.457307	2.151926	0.815641
C	-5.270892	-0.929931	0.383482
C	3.015656	2.876069	-0.447674
C	2.837589	2.721128	-2.796249
C	3.879762	3.673809	-3.340199
H	1.053985	1.323923	0.533276
H	2.324417	-3.418686	0.104403
H	-4.139849	2.487856	-0.359678
H	-3.900689	1.635107	-1.895070
H	-2.675039	2.777517	-1.314140
H	2.717737	2.351398	1.599116
H	4.392307	2.609797	1.145957
H	-4.834581	-1.925042	0.503816
H	1.866902	3.211023	-2.704713
H	2.721280	1.858754	-3.450594
H	3.589657	3.991474	-4.342147
H	3.972952	4.565696	-2.723445
H	4.854880	3.193183	-3.414113

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	1.701870
Cl2	C20	1.717936
F3	C17	1.335591
F4	C23	1.347178
F5	C23	1.329202
O6	C22	1.395920
O6	C18	1.345119
O7	C15	1.345965
O7	C23	1.375662
O8	C24	1.318604
O8	C25	1.433030
O9	C24	1.200093
N10	C15	1.344160
N10	C21	1.442693
N10	N11	1.326515
N11	C12	1.321800
C12	C13	1.463016
C12	C14	1.406695
C13	C16	1.395033
C13	C17	1.382678
C14	C15	1.372110
C16	C18	1.386075
C16	H27	1.081617
C17	C19	1.380786
C18	C20	1.397935
C19	C20	1.380954
C19	H28	1.081049
C21	H29	1.087136
C21	H31	1.085343
C21	H30	1.089175
C22	H32	1.095713
C22	C24	1.521645
C22	H33	1.092236
C23	H34	1.093203
C25	C26	1.513145
C25	H35	1.091150
C25	H36	1.088753
C26	H38	1.088362
C26	H39	1.089642
C26	H37	1.090400

Total SCF energy

	Value	Units
Total Energy	-2209.90570830	Eh
Nuclear Repulsion	2743.49276550	Eh
Electronic Energy	-4953.39847380	Eh
One Electron Energy	-8497.98972365	Eh
Two Electron Energy	3544.59124985	Eh
Potential Energy	-4413.70249822	Eh
Kinetic Energy	2203.79678991	Eh
Virial Ratio	2.00277200
Dispersion correction	-0.019480723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33618	-19.53236	-0.19619
y	32.59981	-32.06920	0.53060
z	-18.99916	18.29537	-0.70379
μ [Debye]			2.29517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9057083	Eh
Final Single Point Energy	-2209.92518903
Nuclear Repulsion	2743.4927655	Eh
Dispersion correction	-0.019480723	Eh

Report data

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