trifluralin_CONF64_gas

Title:	trifluralin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378260
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_CONF64_gas
F	-4.239787	1.052534	1.016835
F	-4.160238	-1.103654	1.007612
F	-4.336138	-0.022480	-0.843111
O	0.212894	-3.152044	-0.740571
O	-0.041572	3.543449	0.255124
O	1.366709	-2.503878	0.947132
O	1.035893	2.644742	-1.368111
N	1.926417	0.142857	-0.209524
N	0.544637	-2.337945	0.085297
N	0.307150	2.599687	-0.409427
C	2.471505	-0.411682	-1.445862
C	2.768086	1.081469	0.519745
C	0.558340	0.145172	-0.070012
C	3.715465	-1.272557	-1.283505
C	3.532527	0.445242	1.679270
C	-0.158992	-1.055616	0.051083
C	-0.249597	1.293659	-0.062294
C	-2.266972	0.048243	0.248441
C	-1.531109	-1.122174	0.160018
C	-1.615196	1.264329	0.149289
C	4.132354	-1.872776	-2.618835
C	2.642126	0.099329	2.862463
C	-3.760178	-0.005954	0.362705
H	2.688266	0.414898	-2.135940
H	1.692744	-1.000679	-1.935827
H	2.176447	1.894232	0.945055
H	3.459693	1.549613	-0.186111
H	3.528555	-2.065584	-0.557691
H	4.537927	-0.672480	-0.886223
H	4.297427	1.160666	1.995271
H	4.064636	-0.443959	1.338894
H	-2.014353	-2.088229	0.220322
H	-2.165787	2.194925	0.180737
H	5.035604	-2.472201	-2.514189
H	3.353941	-2.521840	-3.022669
H	4.336258	-1.099494	-3.361277
H	3.224885	-0.329037	3.677749
H	2.139693	0.987187	3.251704
H	1.881074	-0.629502	2.592140

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	1.333532
F2	C23	1.334503
F3	C23	1.336411
O4	N9	1.206179
O5	N10	1.205787
O6	N9	1.202537
O7	N10	1.205061
N8	C12	1.456445
N8	C11	1.460536
N8	C13	1.375174
N9	C16	1.463090
N10	C17	1.461567
C11	C14	1.521480
C11	H24	1.098375
C11	H25	1.092452
C12	H26	1.091563
C12	H27	1.093486
C12	C15	1.527630
C13	C17	1.404224
C13	C16	1.403966
C14	H28	1.091161
C14	H29	1.092872
C14	C21	1.522224
C15	H30	1.093965
C15	C22	1.520663
C15	H31	1.090722
C16	C19	1.378043
C17	C20	1.382204
C18	C23	1.498552
C18	C20	1.383296
C18	C19	1.385348
C19	H32	1.081861
C20	H33	1.081734
C21	H36	1.091220
C21	H35	1.091005
C21	H34	1.089092
C22	H39	1.087874
C22	H37	1.089861
C22	H38	1.091897

Total SCF energy

	Value	Units
Total Energy	-1269.65932578	Eh
Nuclear Repulsion	2158.56081619	Eh
Electronic Energy	-3428.22014197	Eh
One Electron Energy	-6029.70908835	Eh
Two Electron Energy	2601.48894637	Eh
Potential Energy	-2534.60842274	Eh
Kinetic Energy	1264.94909696	Eh
Virial Ratio	2.00372365
Dispersion correction	-0.022311469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.34451	-50.76786	0.57665
y	-4.40529	4.35514	-0.05015
z	-1.73031	1.75770	0.02739
μ [Debye]			1.47291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.65932578	Eh
Final Single Point Energy	-1269.68163725
Nuclear Repulsion	2158.56081619	Eh
Dispersion correction	-0.022311469	Eh

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