trifluralin_CONF64_water

Title:	trifluralin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378246
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_water
F	-4.132322	1.112664	1.218043
F	-4.084836	-1.039193	1.266354
F	-4.407356	-0.009751	-0.594130
O	0.125243	-3.173672	-0.812580
O	0.003889	3.535958	0.182041
O	1.410848	-2.536558	0.772327
O	1.034394	2.609740	-1.446926
N	1.928864	0.132000	-0.276969
N	0.520020	-2.353704	-0.018723
N	0.323009	2.571633	-0.471529
C	2.505242	-0.449916	-1.487143
C	2.771232	1.054689	0.476828
C	0.565978	0.126696	-0.131617
C	3.771166	-1.265897	-1.278645
C	3.428212	0.407176	1.692285
C	-0.165924	-1.066828	-0.005782
C	-0.235459	1.281021	-0.097852
C	-2.243578	0.060335	0.315820
C	-1.531169	-1.120287	0.176207
C	-1.589753	1.270422	0.173590
C	4.269651	-1.821846	-2.604045
C	2.443007	0.121872	2.814839
C	-3.719798	0.030235	0.554096
H	2.722644	0.362411	-2.193360
H	1.750046	-1.067358	-1.978479
H	2.206688	1.910787	0.849066
H	3.528062	1.459214	-0.198931
H	3.585707	-2.083324	-0.578597
H	4.550884	-0.641513	-0.834682
H	4.195954	1.097638	2.052163
H	3.948588	-0.507252	1.401880
H	-2.020911	-2.081963	0.260757
H	-2.132932	2.205459	0.210299
H	5.192910	-2.385910	-2.470482
H	3.536760	-2.492843	-3.056185
H	4.473684	-1.023162	-3.320211
H	2.943658	-0.337275	3.668885
H	1.970959	1.042606	3.163947
H	1.648270	-0.555756	2.503597

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	1.335161
F2	C23	1.335755
F3	C23	1.338939
O4	N9	1.207645
O5	N10	1.207855
O6	N9	1.205309
O7	N10	1.207858
N8	C12	1.459160
N8	C11	1.461287
N8	C13	1.370625
N9	C16	1.458333
N10	C17	1.455060
C11	H25	1.092230
C11	C14	1.520480
C11	H24	1.098126
C12	H26	1.090951
C12	H27	1.092283
C12	C15	1.525854
C13	C17	1.405670
C13	C16	1.405708
C14	H28	1.092085
C14	H29	1.093123
C14	C21	1.521266
C15	H30	1.093470
C15	C22	1.520577
C15	H31	1.091469
C16	C19	1.378358
C17	C20	1.381269
C18	C23	1.495629
C18	C20	1.382761
C18	C19	1.385961
C19	H32	1.082505
C20	H33	1.081982
C21	H36	1.091980
C21	H35	1.091694
C21	H34	1.090144
C22	H37	1.091266
C22	H38	1.091997
C22	H39	1.089797

Solvation input


CPCM Dielectric	-0.02622420Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.66120704	Eh
Nuclear Repulsion	2161.24891593	Eh
Electronic Energy	-3430.91012298	Eh
One Electron Energy	-6034.57875055	Eh
Two Electron Energy	2603.66862757	Eh
Potential Energy	-2534.56565962	Eh
Kinetic Energy	1264.90445258	Eh
Virial Ratio	2.00376056
Dispersion correction	-0.022381028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.03014	-50.50242	0.52772
y	-4.52014	4.55788	0.03774
z	-2.66498	2.76001	0.09503
μ [Debye]			1.36631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66120704	Eh
Final Single Point Energy	-1269.68358807
CPCM Dielectric	-0.0262242	Eh
Nuclear Repulsion	2161.24891593	Eh
Dispersion correction	-0.022381028	Eh

Report data

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