flupyrsulfuron_CONF19_water

Title:	flupyrsulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426333
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_CONF19_water
S	-1.825202	1.548161	0.059092
F	0.762770	-2.324232	-2.518604
F	1.497705	-2.092201	-0.511855
F	0.574820	-3.943694	-1.112914
O	-1.773323	2.270421	-1.195058
O	-2.797680	1.902945	1.069093
O	-5.014514	-0.634097	1.298911
O	-4.916013	0.617540	-0.559353
O	-0.723429	0.289044	2.450091
O	3.079303	2.724637	-1.891480
O	5.893917	0.392354	0.969274
N	-0.850217	-0.770679	-0.633880
N	-0.291561	1.647036	0.677008
N	1.429165	0.623279	1.864480
N	2.231585	1.684830	-0.040380
N	3.654363	0.495119	1.417695
C	-1.976462	-0.214049	-0.269632
C	-3.166619	-0.899001	-0.082550
C	-0.825093	-2.078133	-0.816718
C	-3.124289	-2.274608	-0.262623
C	-1.935540	-2.882445	-0.633604
C	-4.458265	-0.203949	0.191827
C	0.514246	-2.619488	-1.240055
C	0.082577	0.815810	1.712084
C	2.479501	0.952800	1.031289
C	3.272976	1.994235	-0.807479
C	4.684141	0.813774	0.644562
C	4.558794	1.579581	-0.508519
C	-6.282465	-0.069302	1.661099
C	1.755961	3.149632	-2.212068
C	6.061326	-0.400092	2.143254
H	-4.013325	-2.873678	-0.123314
H	-1.897186	-3.952938	-0.769066
H	1.676949	0.042380	2.655364
H	5.406119	1.836677	-1.126462
H	-6.546181	-0.524794	2.608961
H	-6.208748	1.009671	1.783878
H	-7.041266	-0.304598	0.917462
H	1.098032	2.302628	-2.406887
H	1.849197	3.737078	-3.120375
H	1.333128	3.778240	-1.428593
H	7.124450	-0.615685	2.200044
H	5.757006	0.138155	3.039948
H	5.509196	-1.336776	2.078388
H	0.464344	1.918921	0.026940

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	1.798978
S1	N13	1.656397
S1	O5	1.448186
S1	O6	1.446267
F2	C23	1.335525
F3	C23	1.332478
F4	C23	1.331674
O7	C29	1.434529
O7	C22	1.311516
O8	C22	1.203598
O9	C24	1.213170
O10	C30	1.426405
O10	C26	1.321384
O11	C31	1.426263
O11	C27	1.321586
N12	C19	1.320415
N12	C17	1.308030
N13	C24	1.379238
N13	H45	1.033394
N14	C25	1.380579
N14	C24	1.368792
N14	H34	1.012096
N15	C26	1.329913
N15	C25	1.321289
N16	C27	1.326544
N16	C25	1.318743
C17	C18	1.385869
C18	C22	1.492223
C18	C20	1.387989
C19	C23	1.505360
C19	C21	1.383308
C20	C21	1.385719
C20	H32	1.081054
C21	H33	1.079711
C26	C28	1.383706
C27	C28	1.389881
C28	H35	1.079774
C29	H37	1.088435
C29	H38	1.088182
C29	H36	1.084187
C30	H39	1.090065
C30	H41	1.089848
C30	H40	1.085729
C31	H44	1.089235
C31	H43	1.089211
C31	H42	1.086250

Solvation input


CPCM Dielectric	-0.05629124Eh
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	-2078.34540382	Eh
Nuclear Repulsion	3633.78008559	Eh
Electronic Energy	-5712.12548941	Eh
One Electron Energy	-10087.58775706	Eh
Two Electron Energy	4375.46226765	Eh
Potential Energy	-4149.57286238	Eh
Kinetic Energy	2071.22745856	Eh
Virial Ratio	2.00343658
Dispersion correction	-0.025347026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.46416	-0.33215	1.13200
y	11.75986	-14.48821	-2.72835
z	9.46181	-8.92099	0.54082
μ [Debye]			7.63295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34540382	Eh
Final Single Point Energy	-2078.37075085
CPCM Dielectric	-0.05629124	Eh
Nuclear Repulsion	3633.78008559	Eh
Dispersion correction	-0.025347026	Eh

Report data

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