flupyrsulfuron_CONF6_water

Title:	flupyrsulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426318
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_CONF6_water
S	-1.782508	0.831808	1.300740
F	1.315474	-1.313883	-1.930066
F	1.319773	-3.042741	-0.653060
F	0.559377	-3.194216	-2.661237
O	-2.943400	1.654118	1.039920
O	-1.427293	0.455798	2.653362
O	-4.238313	-0.738050	1.951646
O	-5.442466	-0.791790	0.059587
O	-1.280002	1.931147	-1.384207
O	5.492394	1.691144	-1.519824
O	3.456678	0.748183	2.542840
N	-0.761390	-1.021708	-0.239265
N	-0.424320	1.559238	0.694112
N	0.959048	1.998924	-1.124567
N	3.218336	1.839110	-1.331190
N	2.192312	1.357587	0.737716
C	-1.904495	-0.648164	0.272826
C	-3.117601	-1.270177	0.006199
C	-0.747410	-2.036684	-1.085226
C	-3.095051	-2.312198	-0.908167
C	-1.891856	-2.709789	-1.469344
C	-4.402566	-0.893200	0.657156
C	0.622131	-2.400651	-1.593560
C	-0.317198	1.828911	-0.655149
C	2.174166	1.711172	-0.535575
C	4.399646	1.585284	-0.784057
C	3.383481	1.105011	1.272369
C	4.555482	1.206417	0.544179
C	-5.361518	-0.288474	2.718708
C	5.374323	2.062242	-2.891791
C	2.253208	0.635981	3.300008
H	-4.009383	-2.824117	-1.174083
H	-1.870006	-3.520539	-2.181942
H	1.007796	2.241256	-2.105740
H	5.523913	1.007854	0.978827
H	-5.008351	-0.210053	3.741027
H	-5.704073	0.685512	2.374830
H	-6.179287	-1.004585	2.670562
H	4.789013	1.336804	-3.455686
H	6.389852	2.078323	-3.277242
H	4.932492	3.051366	-3.006256
H	1.717530	1.584041	3.350428
H	1.600172	-0.141407	2.902577
H	2.562643	0.354225	4.302334
H	0.467985	1.351513	1.172314

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	1.806047
S1	N13	1.655846
S1	O6	1.448153
S1	O5	1.446337
F2	C23	1.332301
F3	C23	1.335486
F4	C23	1.331772
O7	C29	1.432513
O7	C22	1.314060
O8	C22	1.203646
O9	C24	1.212010
O10	C30	1.426165
O10	C26	1.321612
O11	C31	1.426265
O11	C27	1.321658
N12	C19	1.321371
N12	C17	1.307081
N13	C24	1.380110
N13	H45	1.033458
N14	C25	1.380661
N14	C24	1.370424
N14	H34	1.011831
N15	C26	1.326377
N15	C25	1.318963
N16	C27	1.329862
N16	C25	1.321598
C17	C18	1.389106
C18	C22	1.488957
C18	C20	1.386500
C19	C23	1.505496
C19	C21	1.382163
C20	C21	1.385885
C20	H32	1.081099
C21	H33	1.079624
C26	C28	1.389977
C27	C28	1.383521
C28	H35	1.079910
C29	H37	1.088230
C29	H38	1.088062
C29	H36	1.084441
C30	H39	1.089415
C30	H41	1.089350
C30	H40	1.086338
C31	H43	1.090293
C31	H42	1.090097
C31	H44	1.086183

Solvation input


CPCM Dielectric	-0.05238746Eh
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	-2078.34572319	Eh
Nuclear Repulsion	3655.04205660	Eh
Electronic Energy	-5733.38777979	Eh
One Electron Energy	-10129.56479049	Eh
Two Electron Energy	4396.17701070	Eh
Potential Energy	-4149.56746901	Eh
Kinetic Energy	2071.22174582	Eh
Virial Ratio	2.00343950
Dispersion correction	-0.025999461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78443	-0.95444	1.82999
y	12.25524	-14.02395	-1.76871
z	10.74306	-11.02851	-0.28546
μ [Debye]			6.50953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34572319	Eh
Final Single Point Energy	-2078.37172265
CPCM Dielectric	-0.05238746	Eh
Nuclear Repulsion	3655.0420566	Eh
Dispersion correction	-0.025999461	Eh

Report data

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