flupyrsulfuron_CONF30_water

Title:	flupyrsulfuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426322
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF30_water
S	-1.701405	1.297824	-0.292929
F	0.142418	-2.958448	-2.870045
F	1.184706	-2.750567	-1.002525
F	-0.022826	-4.493930	-1.370713
O	-1.588465	1.866501	-1.620420
O	-2.644160	1.846728	0.659522
O	-4.675232	-0.331223	1.675779
O	-5.068689	0.427710	-0.397876
O	-0.667080	0.124899	2.163577
O	3.295227	2.930950	-1.799290
O	6.025183	1.140781	1.502013
N	-1.015666	-1.152090	-0.895362
N	-0.167743	1.344336	0.318769
N	1.500134	0.627552	1.766607
N	2.379463	1.780672	-0.048898
N	3.757725	0.878457	1.640301
C	-2.021988	-0.462712	-0.418719
C	-3.227984	-1.009220	-0.009538
C	-1.141736	-2.464012	-0.977336
C	-3.340670	-2.390696	-0.088554
C	-2.282019	-3.137612	-0.575282
C	-4.417027	-0.198127	0.396492
C	0.051393	-3.176917	-1.555523
C	0.164274	0.666935	1.465244
C	2.589936	1.122882	1.077826
C	3.452878	2.256775	-0.673599
C	4.820010	1.351726	1.001533
C	4.733953	2.071283	-0.184816
C	-5.824470	0.357407	2.190141
C	1.978346	3.121101	-2.313898
C	6.154631	0.392116	2.709422
H	-4.246602	-2.889919	0.226631
H	-2.363204	-4.212533	-0.632167
H	1.719719	0.130164	2.619647
H	5.606016	2.457588	-0.690919
H	-5.737257	1.432858	2.037991
H	-6.739715	-0.008008	1.725450
H	-5.845229	0.140947	3.253627
H	1.509691	2.172084	-2.577671
H	2.099139	3.714165	-3.216259
H	1.346389	3.669121	-1.614365
H	5.652606	0.881840	3.543454
H	5.767946	-0.620650	2.598887
H	7.221168	0.347001	2.911859
H	0.604821	1.697413	-0.267383

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	1.793902
S1	N13	1.651804
S1	O5	1.448579
S1	O6	1.448187
F2	C23	1.335658
F3	C23	1.331157
F4	C23	1.331986
O7	C29	1.435105
O7	C22	1.311853
O8	C22	1.203061
O9	C24	1.213516
O10	C30	1.426588
O10	C26	1.321570
O11	C31	1.426567
O11	C27	1.321900
N12	C19	1.320512
N12	C17	1.309624
N13	C24	1.372411
N13	H45	1.032033
N14	C25	1.381101
N14	C24	1.369997
N14	H34	1.011578
N15	C26	1.330092
N15	C25	1.321550
N16	C27	1.326822
N16	C25	1.319035
C17	C18	1.385831
C18	C22	1.495512
C18	C20	1.388315
C19	C23	1.505354
C19	C21	1.384063
C20	C21	1.384027
C20	H32	1.081332
C21	H33	1.079482
C26	C28	1.383643
C27	C28	1.390177
C28	H35	1.079753
C29	H36	1.089656
C29	H37	1.089559
C29	H38	1.085490
C30	H39	1.090801
C30	H41	1.090432
C30	H40	1.086541
C31	H42	1.089710
C31	H43	1.089696
C31	H44	1.086516

Solvation input


CPCM Dielectric	-0.05503717Eh
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	-2078.34575009	Eh
Nuclear Repulsion	3565.82641076	Eh
Electronic Energy	-5644.17216085	Eh
One Electron Energy	-9951.72783631	Eh
Two Electron Energy	4307.55567546	Eh
Potential Energy	-4149.54433423	Eh
Kinetic Energy	2071.19858414	Eh
Virial Ratio	2.00345074
Dispersion correction	-0.024057837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.93124	-3.62706	1.30418
y	17.56451	-19.52515	-1.96064
z	14.23258	-12.75284	1.47974
μ [Debye]			7.06903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34575009	Eh
Final Single Point Energy	-2078.36980793
CPCM Dielectric	-0.05503717	Eh
Nuclear Repulsion	3565.82641076	Eh
Dispersion correction	-0.024057837	Eh

Report data

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