flupyrsulfuron_CONF17_water

Title:	flupyrsulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426335
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_CONF17_water
S	-1.857048	1.521785	-0.353654
F	1.050420	-2.685335	-1.851519
F	1.603827	-2.007208	0.110945
F	0.785253	-3.981546	-0.153135
O	-1.733991	1.975660	-1.723150
O	-2.908949	2.032114	0.497199
O	-5.132495	-0.550208	0.965951
O	-4.818044	0.386241	-1.047781
O	-0.909894	0.868790	2.334512
O	5.770966	0.647030	1.228684
O	3.136097	2.258438	-2.236924
N	-0.762033	-0.844906	-0.460898
N	-0.375841	1.808916	0.331285
N	1.272415	1.102010	1.816461
N	3.515177	0.866502	1.527101
N	2.184773	1.691895	-0.237351
C	-1.932262	-0.276707	-0.325382
C	-3.117844	-0.963597	-0.114724
C	-0.685687	-2.160242	-0.372923
C	-3.022608	-2.343702	-0.003522
C	-1.787954	-2.960190	-0.132155
C	-4.445827	-0.284290	-0.119721
C	0.700186	-2.717366	-0.563189
C	-0.063655	1.231878	1.545881
C	2.368025	1.226435	0.985527
C	4.585863	0.988272	0.753638
C	3.266060	1.803793	-1.003081
C	4.528523	1.461533	-0.551801
C	-6.451038	0.006509	1.064727
C	5.865639	0.137237	2.557557
C	1.835140	2.596070	-2.714661
H	-3.905621	-2.942233	0.171755
H	-1.709363	-4.033412	-0.042691
H	1.472573	0.719220	2.731448
H	5.408017	1.557573	-1.170970
H	-6.421775	1.093501	1.013145
H	-7.098076	-0.382557	0.281092
H	-6.826887	-0.299852	2.034687
H	5.528021	0.864923	3.294353
H	6.920282	-0.068839	2.716427
H	5.299406	-0.785920	2.675088
H	1.978316	2.947718	-3.732144
H	1.176603	1.727421	-2.732782
H	1.383526	3.394936	-2.126270
H	0.422678	1.932281	-0.314009

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	1.800286
S1	N13	1.656973
S1	O5	1.447986
S1	O6	1.445988
F2	C23	1.335471
F3	C23	1.332422
F4	C23	1.331740
O7	C29	1.434659
O7	C22	1.311834
O8	C22	1.203932
O9	C24	1.212391
O10	C30	1.426449
O10	C26	1.321584
O11	C31	1.426435
O11	C27	1.321348
N12	C19	1.320484
N12	C17	1.307918
N13	C24	1.380462
N13	H45	1.034048
N14	C25	1.380686
N14	C24	1.369366
N14	H34	1.011826
N15	C26	1.326439
N15	C25	1.318640
N16	C27	1.329679
N16	C25	1.321236
C17	C18	1.386290
C18	C22	1.491651
C18	C20	1.387849
C19	C23	1.505733
C19	C21	1.383069
C20	C21	1.385992
C20	H32	1.081052
C21	H33	1.079808
C26	C28	1.389761
C27	C28	1.383694
C28	H35	1.079863
C29	H36	1.088609
C29	H37	1.088170
C29	H38	1.084409
C30	H41	1.089336
C30	H39	1.089211
C30	H40	1.086268
C31	H43	1.090207
C31	H44	1.090113
C31	H42	1.086014

Solvation input


CPCM Dielectric	-0.05681484Eh
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	-2078.34554596	Eh
Nuclear Repulsion	3644.47865673	Eh
Electronic Energy	-5722.82420269	Eh
One Electron Energy	-10108.96363459	Eh
Two Electron Energy	4386.13943190	Eh
Potential Energy	-4149.57091474	Eh
Kinetic Energy	2071.22536878	Eh
Virial Ratio	2.00343766
Dispersion correction	-0.025589324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08402	1.00128	1.08530
y	12.39288	-15.09157	-2.69869
z	6.02333	-4.98446	1.03887
μ [Debye]			7.85084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34554596	Eh
Final Single Point Energy	-2078.37113529
CPCM Dielectric	-0.05681484	Eh
Nuclear Repulsion	3644.47865673	Eh
Dispersion correction	-0.025589324	Eh

Report data

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