trifluralin_CONF7_water

Title:	trifluralin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378245
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_water
F	-4.187947	-1.029591	1.000064
F	-4.356885	0.218631	-0.737656
F	-4.071596	1.108600	1.197318
O	-0.147434	-3.428347	-0.713539
O	0.310442	3.276613	0.614438
O	1.310619	-2.737254	0.687379
O	1.233496	2.534917	-1.165422
N	1.949294	-0.131717	-0.275536
N	0.370118	-2.562308	-0.049029
N	0.536249	2.403248	-0.189291
C	2.578321	-0.945149	-1.305575
C	2.842002	0.602917	0.616115
C	0.596501	-0.082319	-0.139640
C	3.358152	-0.106454	-2.313012
C	2.372640	0.638407	2.065340
C	-0.219958	-1.231425	-0.098098
C	-0.121606	1.120235	0.005212
C	-2.228916	0.019740	0.239697
C	-1.593270	-1.193239	0.034733
C	-1.480336	1.183720	0.240843
C	3.975549	-0.988073	-3.387874
C	3.416849	1.294889	2.954258
C	-3.711942	0.078247	0.427439
H	1.811665	-1.492314	-1.856838
H	3.245846	-1.682941	-0.848947
H	3.066830	1.613176	0.259332
H	3.792535	0.065587	0.585286
H	4.145144	0.457277	-1.805814
H	2.686010	0.624198	-2.768195
H	2.179656	-0.383382	2.400537
H	1.432459	1.183081	2.173568
H	-2.150840	-2.120335	0.048566
H	-1.952977	2.149341	0.363537
H	4.655122	-1.725744	-2.957149
H	3.209869	-1.530155	-3.945855
H	4.545763	-0.394471	-4.102187
H	4.360842	0.748423	2.933020
H	3.618905	2.319683	2.638754
H	3.078659	1.330966	3.989517

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	1.334835
F2	C23	1.339069
F3	C23	1.335549
O4	N9	1.208080
O5	N10	1.208195
O6	N9	1.207247
O7	N10	1.206782
N8	C11	1.455447
N8	C12	1.460019
N8	C13	1.360499
N9	C16	1.456656
N10	C17	1.454898
C11	H24	1.091349
C11	C14	1.525279
C11	H25	1.094731
C12	H27	1.092331
C12	C15	1.523750
C12	H26	1.094744
C13	C16	1.410240
C13	C17	1.408118
C14	C21	1.521105
C14	H28	1.092886
C14	H29	1.092162
C15	C22	1.520367
C15	H30	1.092544
C15	H31	1.091936
C16	C19	1.380249
C17	C20	1.380471
C18	C23	1.496007
C18	C19	1.384693
C18	C20	1.383916
C19	H32	1.081935
C20	H33	1.082066
C21	H36	1.089840
C21	H35	1.091541
C21	H34	1.091559
C22	H38	1.091133
C22	H39	1.089695
C22	H37	1.090962

Solvation input


CPCM Dielectric	-0.02611850Eh
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	-1269.66407809	Eh
Nuclear Repulsion	2150.78909949	Eh
Electronic Energy	-3420.45317758	Eh
One Electron Energy	-6013.75015326	Eh
Two Electron Energy	2593.29697568	Eh
Potential Energy	-2534.57228634	Eh
Kinetic Energy	1264.90820825	Eh
Virial Ratio	2.00375985
Dispersion correction	-0.021374729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.77378	-50.07365	0.70013
y	0.74218	-0.74536	-0.00318
z	-4.09441	4.09234	-0.00206
μ [Debye]			1.77961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66407809	Eh
Final Single Point Energy	-1269.68545282
CPCM Dielectric	-0.0261185	Eh
Nuclear Repulsion	2150.78909949	Eh
Dispersion correction	-0.021374729	Eh

Report data

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