ethalfluralin_CONF2_gas

Title:	ethalfluralin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H14F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethalfluralin_CONF2_gas
F	3.987931	0.602877	1.220329
F	4.038761	1.079061	-0.874891
F	4.266903	-0.962431	-0.224801
O	0.197755	-3.576432	0.789641
O	-1.562971	1.502075	-2.171744
O	-1.205158	-2.362446	1.862439
O	-0.504743	2.989448	-1.049477
N	-2.060181	-0.569128	-0.193923
N	-0.330872	-2.523805	1.048710
N	-0.780791	1.847500	-1.320065
C	-0.709862	-0.368317	-0.168170
C	-3.044773	0.461553	0.081960
C	-2.613501	-1.812043	-0.720080
C	0.174229	-1.336581	0.357326
C	-0.059116	0.797302	-0.614113
C	2.127561	-0.018126	-0.066393
C	1.547535	-1.201409	0.361357
C	1.305622	0.994430	-0.522952
C	-2.671841	1.487962	1.124675
C	-3.375391	-1.611874	-2.024361
C	3.611929	0.176214	0.010993
C	-3.350011	2.812824	0.948756
C	-1.877250	1.223509	2.155849
H	-3.932015	-0.067030	0.450131
H	-3.371634	0.971780	-0.829002
H	-1.805376	-2.514582	-0.920046
H	-3.261447	-2.271854	0.031515
H	2.153858	-2.009565	0.748382
H	1.722543	1.930519	-0.867619
H	-3.715610	-2.578602	-2.395749
H	-4.257693	-0.984821	-1.901763
H	-2.741156	-1.157144	-2.783885
H	-3.067190	3.290650	0.008859
H	-4.436458	2.694360	0.926553
H	-3.108254	3.496224	1.760244
H	-1.430240	0.252668	2.317556
H	-1.666728	1.980445	2.899435

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.336380
F2	C21	1.334956
F3	C21	1.334579
O4	N9	1.206063
O5	N10	1.206848
O6	N9	1.205225
O7	N10	1.205598
N8	C12	1.451839
N8	C13	1.458712
N8	C11	1.365412
N9	C14	1.463776
N10	C15	1.456743
C11	C14	1.412550
C11	C15	1.407481
C12	C19	1.509917
C12	H25	1.094085
C12	H24	1.096425
C13	H26	1.089318
C13	H27	1.093689
C13	C20	1.523710
C14	C17	1.379948
C15	C18	1.381912
C16	C21	1.499035
C16	C17	1.385481
C16	C18	1.381774
C17	H28	1.081911
C18	H29	1.081148
C19	C23	1.328394
C19	C22	1.498707
C20	H32	1.088995
C20	H31	1.089350
C20	H30	1.090065
C22	H33	1.091656
C22	H34	1.093112
C22	H35	1.088115
C23	H37	1.081754
C23	H36	1.080971

Total SCF energy

	Value	Units
Total Energy	-1268.42659926	Eh
Nuclear Repulsion	2151.86371659	Eh
Electronic Energy	-3420.29031584	Eh
One Electron Energy	-6015.20864115	Eh
Two Electron Energy	2594.91832531	Eh
Potential Energy	-2532.17829710	Eh
Kinetic Energy	1263.75169784	Eh
Virial Ratio	2.00369922
Dispersion correction	-0.022069284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.31785	41.45242	-0.86543
y	2.29433	-2.27542	0.01891
z	-0.55672	0.38861	-0.16811
μ [Debye]			2.24138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42659926	Eh
Final Single Point Energy	-1268.44866854
Nuclear Repulsion	2151.86371659	Eh
Dispersion correction	-0.022069284	Eh

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