trifluralin_CONF5_water

Title:	trifluralin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378248
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_CONF5_water
F	-4.161216	0.999832	-0.793113
F	-4.191878	-0.051018	1.078874
F	-4.114202	-1.152080	-0.764642
O	0.217132	-3.387886	-0.392890
O	0.016581	3.400918	0.595738
O	1.369922	-2.504584	1.173466
O	1.360228	2.699693	-0.908188
N	2.045884	0.080570	0.039626
N	0.570692	-2.441100	0.270774
N	0.477569	2.529687	-0.103258
C	2.878064	-0.790178	-0.786150
C	2.764069	0.918563	0.993348
C	0.687758	0.038324	0.028843
C	2.333932	-1.101983	-2.174521
C	3.524412	0.106378	2.037197
C	-0.061222	-1.156474	0.012071
C	-0.115552	1.202118	0.006421
C	-2.164881	-0.026505	-0.107962
C	-1.437984	-1.201591	-0.106615
C	-1.493894	1.182003	-0.015397
C	2.046007	0.118871	-3.033699
C	4.289118	1.023532	2.978917
C	-3.659154	-0.058001	-0.150055
H	3.151423	-1.718758	-0.276586
H	3.814663	-0.242554	-0.919629
H	2.061681	1.555180	1.532776
H	3.458664	1.573195	0.458518
H	1.448732	-1.739760	-2.142464
H	3.103760	-1.712111	-2.652173
H	4.221695	-0.580083	1.552386
H	2.816671	-0.503575	2.602401
H	-1.936755	-2.161258	-0.130296
H	-2.036971	2.117785	-0.025807
H	2.877031	0.825403	-3.016547
H	1.888870	-0.179330	-4.070502
H	1.147857	0.646759	-2.715257
H	3.618751	1.708683	3.500694
H	4.826035	0.449630	3.734023
H	5.022660	1.625267	2.440037

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	1.335889
F2	C23	1.339444
F3	C23	1.334839
O4	N9	1.209073
O5	N10	1.208366
O6	N9	1.207332
O7	N10	1.206607
N8	C11	1.460353
N8	C12	1.458632
N8	C13	1.358826
N9	C16	1.454822
N10	C17	1.458171
C11	H24	1.093911
C11	C14	1.523442
C11	H25	1.093127
C12	C15	1.525577
C12	H26	1.090694
C12	H27	1.094097
C13	C17	1.414294
C13	C16	1.410246
C14	H28	1.091497
C14	H29	1.092265
C14	C21	1.520386
C15	C22	1.520784
C15	H30	1.092005
C15	H31	1.091969
C16	C19	1.382605
C17	C20	1.378661
C18	C20	1.385382
C18	C19	1.381741
C18	C23	1.495198
C19	H32	1.081801
C20	H33	1.082002
C21	H34	1.090909
C21	H35	1.090218
C21	H36	1.089378
C22	H38	1.089875
C22	H37	1.091364
C22	H39	1.091128

Solvation input


CPCM Dielectric	-0.02647143Eh
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	-1269.66357971	Eh
Nuclear Repulsion	2171.26393991	Eh
Electronic Energy	-3440.92751962	Eh
One Electron Energy	-6054.73178678	Eh
Two Electron Energy	2613.80426715	Eh
Potential Energy	-2534.56502147	Eh
Kinetic Energy	1264.90144176	Eh
Virial Ratio	2.00376483
Dispersion correction	-0.022433190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.32927	-47.50564	0.82364
y	1.51242	-1.57300	-0.06057
z	0.42858	-0.54988	-0.12130
μ [Debye]			2.12169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66357971	Eh
Final Single Point Energy	-1269.6860129
CPCM Dielectric	-0.02647143	Eh
Nuclear Repulsion	2171.26393991	Eh
Dispersion correction	-0.022433190	Eh

Report data

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