trifluralin_CONF7_gas

Title:	trifluralin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378259
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_CONF7_gas
F	-4.184517	-1.024624	0.979440
F	-4.332706	0.211715	-0.770870
F	-4.073302	1.119699	1.160944
O	-0.145521	-3.438792	-0.634638
O	0.342245	3.263877	0.617633
O	1.340006	-2.714538	0.730185
O	1.234311	2.531867	-1.190501
N	1.955641	-0.130567	-0.276190
N	0.389448	-2.567332	0.005144
N	0.555688	2.405989	-0.203799
C	2.574345	-0.934906	-1.314519
C	2.848128	0.586383	0.624108
C	0.599294	-0.082353	-0.132464
C	3.339204	-0.095010	-2.333703
C	2.369136	0.624007	2.070767
C	-0.208013	-1.233496	-0.062472
C	-0.115038	1.122689	-0.012813
C	-2.223404	0.022933	0.234685
C	-1.582340	-1.192064	0.063317
C	-1.473978	1.187234	0.217764
C	3.958893	-0.971430	-3.412456
C	3.403291	1.281826	2.972274
C	-3.711029	0.081934	0.404175
H	1.800879	-1.487180	-1.852745
H	3.242774	-1.679164	-0.867408
H	3.086142	1.595897	0.270453
H	3.793248	0.036431	0.601488
H	4.123791	0.479223	-1.834348
H	2.659550	0.634266	-2.777490
H	2.168959	-0.397323	2.401723
H	1.429609	1.171972	2.166296
H	-2.137715	-2.119679	0.089203
H	-1.944356	2.153801	0.339525
H	4.654377	-1.697919	-2.989047
H	3.197702	-1.527549	-3.962004
H	4.511741	-0.372678	-4.135148
H	4.350866	0.741419	2.958928
H	3.601670	2.309624	2.665603
H	3.056832	1.310441	4.004414

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	1.334013
F2	C23	1.335686
F3	C23	1.334503
O4	N9	1.206215
O5	N10	1.206764
O6	N9	1.204539
O7	N10	1.204141
N8	C11	1.451855
N8	C12	1.456395
N8	C13	1.364793
N9	C16	1.463096
N10	C17	1.460551
C11	H24	1.092220
C11	C14	1.526162
C11	H25	1.095731
C12	H27	1.093714
C12	C15	1.524359
C12	H26	1.095829
C13	C16	1.407755
C13	C17	1.405956
C14	C21	1.521787
C14	H28	1.093012
C14	H29	1.091201
C15	C22	1.521485
C15	H30	1.092116
C15	H31	1.091834
C16	C19	1.380693
C17	C20	1.379873
C18	C23	1.498411
C18	C19	1.384394
C18	C20	1.384746
C19	H32	1.081472
C20	H33	1.081819
C21	H36	1.089233
C21	H35	1.091184
C21	H34	1.091219
C22	H38	1.090766
C22	H39	1.089112
C22	H37	1.090924

Total SCF energy

	Value	Units
Total Energy	-1269.66205562	Eh
Nuclear Repulsion	2151.43254488	Eh
Electronic Energy	-3421.09460049	Eh
One Electron Energy	-6015.54860442	Eh
Two Electron Energy	2594.45400393	Eh
Potential Energy	-2534.60943941	Eh
Kinetic Energy	1264.94738380	Eh
Virial Ratio	2.00372717
Dispersion correction	-0.021464799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.55797	-49.86894	0.68903
y	0.71741	-0.67525	0.04216
z	-4.04070	4.02996	-0.01074
μ [Debye]			1.75485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66205562	Eh
Final Single Point Energy	-1269.68352041
Nuclear Repulsion	2151.43254488	Eh
Dispersion correction	-0.021464799	Eh

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