flupyrsulfuron_CONF7_water

Title:	flupyrsulfuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426317
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_CONF7_water
S	-1.907008	1.380588	0.396961
F	0.781322	-3.927269	-0.950337
F	0.952253	-2.277990	-2.323051
F	1.582980	-2.043059	-0.281308
O	-1.980276	2.226138	-0.776450
O	-2.816347	1.570294	1.504850
O	-4.643364	0.641439	-0.498480
O	-5.356041	-1.047712	0.792113
O	-0.560676	0.098557	2.684064
O	2.751173	2.676358	-1.960110
O	5.887031	0.462920	0.649172
N	-0.810055	-0.855398	-0.400198
N	-0.340605	1.520602	0.917372
N	1.518375	0.580987	1.955719
N	2.114803	1.656124	-0.015947
N	3.698830	0.518023	1.310568
C	-1.980911	-0.354099	-0.106104
C	-3.161898	-1.086090	-0.110203
C	-0.723274	-2.139430	-0.696821
C	-3.052895	-2.440808	-0.387466
C	-1.815468	-2.986607	-0.688095
C	-4.508664	-0.501515	0.134475
C	0.661545	-2.605271	-1.060864
C	0.152392	0.686427	1.899937
C	2.479840	0.937624	1.031201
C	3.067766	1.971526	-0.887774
C	4.640615	0.847668	0.436705
C	4.385095	1.587061	-0.712209
C	-5.860181	1.372325	-0.304474
C	1.391591	3.060005	-2.157318
C	6.189039	-0.305270	1.812104
H	-3.932444	-3.069599	-0.385133
H	-1.727662	-4.040156	-0.907667
H	1.855136	0.007518	2.718239
H	5.160572	1.844611	-1.418380
H	-6.717732	0.802868	-0.658622
H	-5.997548	1.631878	0.744060
H	-5.757908	2.277789	-0.893290
H	1.376022	3.616072	-3.090195
H	1.035159	3.706468	-1.355318
H	0.738765	2.192172	-2.254812
H	5.649796	-1.251741	1.821008
H	7.256033	-0.502791	1.761788
H	5.969806	0.244815	2.726447
H	0.354164	1.835054	0.220185

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	1.807671
S1	N13	1.656517
S1	O5	1.448177
S1	O6	1.445788
F2	C23	1.332007
F3	C23	1.335942
F4	C23	1.331478
O7	C29	1.432647
O7	C22	1.313438
O8	C22	1.203689
O9	C24	1.211987
O10	C30	1.426373
O10	C26	1.321712
O11	C31	1.426091
O11	C27	1.321638
N12	C19	1.320702
N12	C17	1.307171
N13	C24	1.379974
N13	H45	1.033273
N14	C25	1.380702
N14	C24	1.371182
N14	H34	1.011786
N15	C26	1.329549
N15	C25	1.321368
N16	C27	1.326371
N16	C25	1.319109
C17	C18	1.389445
C18	C22	1.488413
C18	C20	1.387090
C19	C23	1.505742
C19	C21	1.382271
C20	C21	1.385460
C20	H32	1.081198
C21	H33	1.079763
C26	C28	1.383471
C27	C28	1.389963
C28	H35	1.079988
C29	H37	1.088881
C29	H36	1.088621
C29	H38	1.084910
C30	H41	1.090331
C30	H40	1.090029
C30	H39	1.086146
C31	H44	1.089348
C31	H42	1.089344
C31	H43	1.086288

Solvation input


CPCM Dielectric	-0.05218251Eh
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	-2078.34558929	Eh
Nuclear Repulsion	3658.38909772	Eh
Electronic Energy	-5736.73468701	Eh
One Electron Energy	-10136.19707054	Eh
Two Electron Energy	4399.46238353	Eh
Potential Energy	-4149.56417718	Eh
Kinetic Energy	2071.21858788	Eh
Virial Ratio	2.00344097
Dispersion correction	-0.026088759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65917	-0.10510	1.55408
y	15.82429	-16.98014	-1.15585
z	2.11822	-3.81864	-1.70042
μ [Debye]			6.55103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34558929	Eh
Final Single Point Energy	-2078.37167805
CPCM Dielectric	-0.05218251	Eh
Nuclear Repulsion	3658.38909772	Eh
Dispersion correction	-0.026088759	Eh

Report data

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