flucetosulfuron_CONF44_water

Title:	flucetosulfuron_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425557
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF44_water
S	2.095471	-1.732508	1.429437
F	1.218853	2.785694	1.749707
O	0.601290	1.846837	-0.815245
O	2.159595	-0.709129	2.457269
O	2.727763	-3.011370	1.661951
O	-1.204094	3.357569	-2.027661
O	-0.323642	-0.056712	-1.518269
O	0.664088	-3.483887	-0.478336
O	-2.358878	1.161989	2.451885
O	-4.959447	0.053167	-1.223981
N	2.825198	0.604429	-1.764528
N	0.465330	-1.945039	1.179954
N	-1.355760	-2.524529	-0.138299
N	-1.851804	-0.692476	1.205662
N	-3.183667	-1.269751	-0.655839
C	1.418471	1.136028	0.102609
C	2.348000	0.175567	-0.608549
C	2.172582	2.174876	0.928503
C	2.698764	-1.085280	-0.111056
C	2.895316	3.241151	0.146912
C	3.550800	-1.897265	-0.845791
C	4.039095	-1.427844	-2.049768
C	3.644352	-0.169718	-2.464343
C	-0.267133	1.147246	-1.527904
C	-0.022529	-2.700041	0.141208
C	-1.154070	2.012965	-2.396225
C	-2.157846	-1.438155	0.155440
C	-1.999872	3.601306	-0.886112
C	-2.619855	0.371033	1.424923
C	-3.935342	-0.202708	-0.428166
C	-3.695481	0.685965	0.613419
C	-1.311244	0.818591	3.355021
C	-5.196919	-0.796067	-2.344471
H	0.763140	0.594639	0.785270
H	2.870379	1.647247	1.579371
H	3.368360	3.938340	0.837653
H	3.683475	2.803751	-0.462379
H	2.227617	3.801386	-0.505698
H	3.830897	-2.878801	-0.492496
H	4.704343	-2.027474	-2.652966
H	-0.190029	-1.286724	1.626725
H	3.999763	0.235429	-3.403325
H	-2.146754	1.545476	-2.427608
H	-0.751472	1.956055	-3.412135
H	-2.031613	4.678770	-0.732584
H	-3.025321	3.243860	-1.026475
H	-1.592982	3.144980	0.022751
H	-4.315345	1.552877	0.787797
H	-1.433985	-0.185859	3.758130
H	-0.328758	0.911532	2.892358
H	-1.376121	1.537286	4.166806
H	-4.350956	-0.800868	-3.031457
H	-5.419341	-1.817609	-2.039065
H	-6.062981	-0.377671	-2.849200
H	-1.675533	-3.076592	-0.923513

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	C19	1.776509
S1	N12	1.662760
S1	O4	1.451845
S1	O5	1.445456
F2	C18	1.398954
O3	C16	1.419680
O3	C24	1.323431
O6	C28	1.412729
O6	C26	1.395099
O7	C24	1.205322
O8	C25	1.212309
O9	C32	1.425172
O9	C29	1.322260
O10	C33	1.425864
O10	C30	1.321962
N11	C23	1.326672
N11	C17	1.322092
N12	C25	1.373691
N12	H41	1.030766
N13	C27	1.381967
N13	C25	1.373475
N13	H55	1.011726
N14	C29	1.330049
N14	C27	1.323883
N15	C30	1.324927
N15	C27	1.318652
C16	C18	1.526430
C16	C17	1.514020
C16	H34	1.090223
C17	C19	1.400096
C18	C20	1.506709
C18	H35	1.090386
C19	C21	1.387487
C20	H36	1.089480
C20	H38	1.088846
C20	H37	1.088002
C21	C22	1.381430
C21	H39	1.080132
C22	C23	1.382236
C22	H40	1.079796
C23	H42	1.082658
C24	C26	1.513310
C26	H43	1.097703
C26	H44	1.094256
C28	H47	1.095365
C28	H46	1.094995
C28	H45	1.088810
C29	C31	1.383724
C30	C31	1.390026
C31	H48	1.079896
C32	H50	1.089942
C32	H49	1.089258
C32	H51	1.086152
C33	H52	1.089783
C33	H53	1.089171
C33	H54	1.086218

Solvation input


CPCM Dielectric	-0.05187804Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-2072.98566745	Eh
Nuclear Repulsion	4228.32134082	Eh
Electronic Energy	-6301.30700828	Eh
One Electron Energy	-11259.72394355	Eh
Two Electron Energy	4958.41693527	Eh
Potential Energy	-4138.43000332	Eh
Kinetic Energy	2065.44433587	Eh
Virial Ratio	2.00365119
Dispersion correction	-0.040723124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90267	8.56870	-1.33397
y	15.81180	-14.66212	1.14968
z	-8.51511	6.82341	-1.69170
μ [Debye]			6.20693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98566745	Eh
Final Single Point Energy	-2073.02639058
CPCM Dielectric	-0.05187804	Eh
Nuclear Repulsion	4228.32134082	Eh
Dispersion correction	-0.040723124	Eh

Report data

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