triflusulfuron_CONF954_water

Title:	triflusulfuron_CONF954_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428522
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF954_water
S	1.726531	-1.621937	1.667244
F	-4.101584	4.923231	-3.485501
F	-5.585921	3.360819	-3.534274
F	-3.515137	2.867462	-3.798873
O	1.135864	-2.946980	1.710441
O	1.995354	-0.943196	2.920647
O	4.381527	0.603674	2.782679
O	4.810071	-1.408554	3.667122
O	1.910629	1.169439	0.711875
O	-4.512589	2.179329	-1.275831
N	0.655400	-0.722841	0.776254
N	-0.205060	1.260307	-0.072468
N	-3.454491	-1.983140	0.123804
N	-1.810561	-0.407374	-0.001011
N	-2.328980	1.771031	-0.719028
N	-4.024005	0.132120	-0.613009
C	3.222090	-1.647644	0.716985
C	3.211811	-2.158537	-0.589036
C	4.400846	-1.219360	1.329465
C	4.432843	-2.217284	-1.254767
C	5.597810	-1.305114	0.633031
C	1.980820	-2.614559	-1.315788
C	5.609856	-1.802060	-0.657959
C	4.513700	-0.705463	2.734731
C	0.861284	0.599744	0.497554
C	-1.497431	0.840250	-0.268805
C	-3.105249	-0.736078	-0.172127
C	-3.568742	1.336727	-0.862800
C	-2.462870	-2.915920	0.632078
C	-4.817489	-2.463760	0.018125
C	4.491927	1.224949	4.068651
C	-4.195975	3.512274	-1.626032
C	-4.351814	3.661786	-3.121502
H	4.453906	-2.603215	-2.265426
H	6.518428	-0.981421	1.100869
H	1.423778	-3.372600	-0.768919
H	2.260701	-3.041807	-2.276070
H	1.301115	-1.785567	-1.514633
H	6.543011	-1.866583	-1.200718
H	-0.025792	2.232929	-0.290127
H	-2.016688	-2.564547	1.562216
H	-1.670006	-3.098046	-0.093349
H	-2.955940	-3.862573	0.834198
H	-5.200900	-2.735821	1.002182
H	-4.853922	-3.346221	-0.620137
H	-5.463620	-1.704420	-0.405551
H	3.734312	0.846941	4.754602
H	5.481862	1.075765	4.497623
H	4.327672	2.284752	3.900161
H	-4.907116	4.167986	-1.121923
H	-3.187395	3.796780	-1.330771
H	-0.280946	-1.116791	0.573780

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.772103
S1	N11	1.658179
S1	O5	1.451376
S1	O6	1.450508
F2	C33	1.336545
F3	C33	1.335658
F4	C33	1.337838
O7	C31	1.432444
O7	C24	1.316666
O8	C24	1.204793
O9	C25	1.213100
O10	C32	1.414082
O10	C28	1.330947
N11	C25	1.367221
N11	H52	1.035826
N12	C25	1.377809
N12	C26	1.373033
N12	H40	1.012673
N13	C29	1.453180
N13	C30	1.449113
N13	C27	1.328423
N14	C27	1.346679
N14	C26	1.313899
N15	C26	1.326849
N15	C28	1.321477
N16	C27	1.338752
N16	C28	1.311769
C17	C18	1.402429
C17	C19	1.395717
C18	C22	1.500488
C18	C20	1.391966
C19	C24	1.500533
C19	C21	1.387479
C20	C23	1.383456
C20	H34	1.082043
C21	C23	1.383386
C21	H35	1.082214
C22	H38	1.090305
C22	H36	1.088112
C22	H37	1.087665
C23	H39	1.081448
C29	H42	1.089976
C29	H41	1.089816
C29	H43	1.086334
C30	H44	1.090591
C30	H45	1.089699
C30	H46	1.083321
C31	H47	1.089679
C31	H48	1.089148
C31	H49	1.085611
C32	C33	1.510983
C32	H50	1.090782
C32	H51	1.088741

Solvation input


CPCM Dielectric	-0.06786298Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2137.14734936	Eh
Nuclear Repulsion	3838.49006034	Eh
Electronic Energy	-5975.63740970	Eh
One Electron Energy	-10572.19499221	Eh
Two Electron Energy	4596.55758251	Eh
Potential Energy	-4266.70274688	Eh
Kinetic Energy	2129.55539752	Eh
Virial Ratio	2.00356504
Dispersion correction	-0.029192887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98671	-19.22746	-1.24075
y	-27.43356	27.58586	0.15230
z	15.31705	-17.41567	-2.09862
μ [Debye]			6.20890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.14734936	Eh
Final Single Point Energy	-2137.17654225
CPCM Dielectric	-0.06786298	Eh
Nuclear Repulsion	3838.49006034	Eh
Dispersion correction	-0.029192887	Eh

Report data

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