trifluralin_CONF6_water

Title:	trifluralin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378247
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_CONF6_water
F	-4.357387	-0.061262	1.330623
F	-4.368544	-1.116654	-0.539515
F	-4.408151	1.033468	-0.516122
O	1.209354	-2.538784	1.108071
O	1.086473	2.615564	-1.079497
O	-0.040766	-3.394070	-0.398679
O	-0.070240	3.391279	0.542210
N	1.826825	0.019658	-0.056337
N	0.352315	-2.461847	0.261713
N	0.291065	2.493019	-0.180221
C	2.527961	-0.867362	-0.977955
C	2.627407	0.902226	0.784292
C	0.469853	0.014439	0.009926
C	3.439340	-0.114266	-1.941291
C	3.632440	0.141379	1.642031
C	-0.292731	-1.172048	0.060655
C	-0.317176	1.184825	0.018293
C	-2.385237	-0.016002	0.052583
C	-1.671912	-1.202100	0.034814
C	-1.696527	1.184563	0.080350
C	4.037100	-1.069684	-2.963475
C	4.376751	1.093070	2.565775
C	-3.880459	-0.038762	0.079884
H	1.787203	-1.398288	-1.578597
H	3.112046	-1.621496	-0.442828
H	1.960714	1.440688	1.460053
H	3.155749	1.649894	0.186097
H	4.243865	0.383245	-1.394931
H	2.867143	0.665905	-2.448198
H	4.352310	-0.383336	1.009651
H	3.109580	-0.617707	2.227887
H	-2.181741	-2.156052	0.060218
H	-2.226353	2.128172	0.082474
H	4.710423	-0.546428	-3.642210
H	4.609932	-1.863157	-2.480537
H	3.260524	-1.542260	-3.567416
H	4.900828	1.866872	2.001835
H	3.696270	1.591211	3.258501
H	5.119953	0.560794	3.159425

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	1.338774
F2	C23	1.335565
F3	C23	1.335425
O4	N9	1.206962
O5	N10	1.206809
O6	N9	1.208168
O7	N10	1.208023
N8	C11	1.458690
N8	C12	1.458257
N8	C13	1.358599
N9	C16	1.456053
N10	C17	1.456275
C11	C14	1.525051
C11	H25	1.093725
C11	H24	1.091502
C12	C15	1.524695
C12	H26	1.091363
C12	H27	1.093613
C13	C17	1.410421
C13	C16	1.411332
C14	C21	1.521513
C14	H28	1.092377
C14	H29	1.092260
C15	C22	1.520861
C15	H30	1.092448
C15	H31	1.092164
C16	C19	1.379750
C17	C20	1.380746
C18	C23	1.495644
C18	C20	1.384359
C18	C19	1.384188
C19	H32	1.081941
C20	H33	1.082182
C21	H35	1.091313
C21	H36	1.091395
C21	H34	1.089882
C22	H37	1.091538
C22	H38	1.091361
C22	H39	1.089994

Solvation input


CPCM Dielectric	-0.02663013Eh
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	-1269.66579632	Eh
Nuclear Repulsion	2133.93465289	Eh
Electronic Energy	-3403.60044921	Eh
One Electron Energy	-5979.99971212	Eh
Two Electron Energy	2576.39926291	Eh
Potential Energy	-2534.56551806	Eh
Kinetic Energy	1264.89972174	Eh
Virial Ratio	2.00376795
Dispersion correction	-0.020793358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.91531	-55.07428	0.84103
y	0.29104	-0.27434	0.01670
z	-2.21377	2.11128	-0.10248
μ [Debye]			2.15395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66579632	Eh
Final Single Point Energy	-1269.68658968
CPCM Dielectric	-0.02663013	Eh
Nuclear Repulsion	2133.93465289	Eh
Dispersion correction	-0.020793358	Eh

Report data

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