trifluralin_CONF4_gas

Title:	trifluralin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378263
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
trifluralin_CONF4_gas
F	-4.318486	-0.004304	1.239514
F	-4.328470	-1.089995	-0.615576
F	-4.298391	1.065719	-0.623493
O	-0.068929	-3.487132	-0.198647
O	0.018528	3.310934	0.569205
O	1.181207	-2.550965	1.268851
O	1.165205	2.588811	-1.090438
N	1.892521	-0.080931	-0.071549
N	0.348753	-2.525456	0.397777
N	0.381893	2.444038	-0.186484
C	2.601370	-1.104840	-0.829588
C	2.702442	0.833953	0.723490
C	0.533372	-0.059728	0.000425
C	3.585556	-0.530936	-1.845177
C	3.679282	0.122039	1.655795
C	-0.254348	-1.229661	0.090463
C	-0.231884	1.127311	-0.018240
C	-2.328031	-0.036587	-0.002564
C	-1.633896	-1.232547	0.026590
C	-1.611113	1.146473	0.024476
C	2.916168	0.204393	-2.994948
C	4.381838	1.124227	2.560959
C	-3.825324	-0.017133	-0.002301
H	1.872727	-1.694455	-1.388821
H	3.122339	-1.793611	-0.160471
H	2.039045	1.428191	1.353261
H	3.245530	1.535989	0.084081
H	4.159935	-1.376996	-2.231689
H	4.315460	0.115595	-1.351112
H	4.429481	-0.425987	1.081044
H	3.138633	-0.616481	2.250967
H	-2.158037	-2.178333	0.053215
H	-2.120962	2.100350	0.016393
H	2.341857	1.060398	-2.649215
H	3.654877	0.567485	-3.709026
H	2.235936	-0.455581	-3.536620
H	5.098319	0.626250	3.212964
H	4.929045	1.870870	1.983099
H	3.672978	1.655742	3.197774

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	C23	1.336218
F2	C23	1.334277
F3	C23	1.335006
O4	N9	1.206234
O5	N10	1.206072
O6	N9	1.205156
O7	N10	1.204853
N8	C11	1.457902
N8	C12	1.457763
N8	C13	1.361219
N9	C16	1.461936
N10	C17	1.462463
C11	H25	1.092489
C11	C14	1.526240
C11	H24	1.091471
C12	H26	1.090791
C12	H27	1.093912
C12	C15	1.526509
C13	C16	1.413277
C13	C17	1.412454
C14	C21	1.520119
C14	H28	1.093216
C14	H29	1.093098
C15	H30	1.092460
C15	H31	1.091761
C15	C22	1.522264
C16	C19	1.381029
C17	C20	1.380023
C18	C23	1.497419
C18	C20	1.383594
C18	C19	1.383110
C19	H32	1.081639
C20	H33	1.081616
C21	H34	1.087248
C21	H35	1.089695
C21	H36	1.091645
C22	H38	1.091253
C22	H39	1.091111
C22	H37	1.089237

Total SCF energy

	Value	Units
Total Energy	-1269.66349131	Eh
Nuclear Repulsion	2149.98412198	Eh
Electronic Energy	-3419.64761329	Eh
One Electron Energy	-6012.59781960	Eh
Two Electron Energy	2592.95020631	Eh
Potential Energy	-2534.59247026	Eh
Kinetic Energy	1264.92897896	Eh
Virial Ratio	2.00374291
Dispersion correction	-0.021523835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.36819	-52.41932	0.94887
y	2.23555	-2.25506	-0.01951
z	-1.73371	1.64714	-0.08657
μ [Debye]			2.42235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66349131	Eh
Final Single Point Energy	-1269.68501514
Nuclear Repulsion	2149.98412198	Eh
Dispersion correction	-0.021523835	Eh

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