flupyrsulfuron_CONF4_water

Title:	flupyrsulfuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426321
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_CONF4_water
S	-1.773264	0.845527	1.297417
F	1.304835	-1.308093	-1.927879
F	1.282990	-3.086226	-0.720113
F	0.508655	-3.142615	-2.727784
O	-2.932855	1.670636	1.037422
O	-1.419076	0.474260	2.651883
O	-4.225808	-0.722300	1.975974
O	-5.444670	-0.768051	0.094007
O	-1.255198	1.908079	-1.400269
O	5.514045	1.562919	-1.488472
O	3.441914	0.818290	2.596382
N	-0.768891	-1.012693	-0.251347
N	-0.412994	1.566027	0.688133
N	0.983763	1.966947	-1.129241
N	3.242324	1.762327	-1.318335
N	2.197917	1.373550	0.760375
C	-1.905522	-0.636900	0.273940
C	-3.123015	-1.255444	0.020099
C	-0.767620	-2.024749	-1.100596
C	-3.113430	-2.296136	-0.896089
C	-1.918153	-2.694837	-1.472273
C	-4.401095	-0.876544	0.683145
C	0.592817	-2.393415	-1.629878
C	-0.296246	1.813559	-0.664269
C	2.191921	1.679876	-0.525195
C	4.415973	1.507918	-0.755225
C	3.381790	1.125168	1.312457
C	4.558864	1.179575	0.587721
C	-5.341981	-0.269058	2.751265
C	5.409349	1.867636	-2.877661
C	2.231966	0.754014	3.349170
H	-4.031770	-2.806251	-1.151254
H	-1.906167	-3.504391	-2.186546
H	1.040563	2.178539	-2.117083
H	5.521583	0.980861	1.034765
H	-4.974191	-0.167215	3.766426
H	-5.701593	0.694417	2.394858
H	-6.152062	-0.995509	2.729152
H	4.808110	1.129512	-3.406993
H	6.426182	1.839725	-3.258856
H	4.992299	2.860148	-3.043202
H	1.710310	1.710969	3.357452
H	1.569758	-0.029050	2.979383
H	2.530794	0.508611	4.364018
H	0.477231	1.372667	1.177550

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	1.806263
S1	N13	1.655500
S1	O6	1.448401
S1	O5	1.446739
F2	C23	1.331803
F3	C23	1.335664
F4	C23	1.331834
O7	C29	1.432601
O7	C22	1.313744
O8	C22	1.203288
O9	C24	1.212526
O10	C30	1.426064
O10	C26	1.321529
O11	C31	1.426463
O11	C27	1.321458
N12	C19	1.321167
N12	C17	1.307317
N13	C24	1.379816
N13	H45	1.034127
N14	C25	1.380915
N14	C24	1.370456
N14	H34	1.011844
N15	C26	1.326374
N15	C25	1.318793
N16	C27	1.329678
N16	C25	1.321575
C17	C18	1.389000
C18	C22	1.488853
C18	C20	1.386554
C19	C23	1.505604
C19	C21	1.382349
C20	C21	1.385510
C20	H32	1.081053
C21	H33	1.079679
C26	C28	1.389867
C27	C28	1.383367
C28	H35	1.079890
C29	H37	1.088407
C29	H38	1.088325
C29	H36	1.084524
C30	H39	1.089269
C30	H41	1.089227
C30	H40	1.086296
C31	H43	1.090161
C31	H42	1.089934
C31	H44	1.086019

Solvation input


CPCM Dielectric	-0.05273276Eh
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	-2078.34568496	Eh
Nuclear Repulsion	3655.38182651	Eh
Electronic Energy	-5733.72751148	Eh
One Electron Energy	-10130.25386453	Eh
Two Electron Energy	4396.52635306	Eh
Potential Energy	-4149.57125833	Eh
Kinetic Energy	2071.22557336	Eh
Virial Ratio	2.00343763
Dispersion correction	-0.026019339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95697	-1.11159	1.84538
y	12.07909	-13.87611	-1.79702
z	11.13904	-11.39211	-0.25307
μ [Debye]			6.57865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34568496	Eh
Final Single Point Energy	-2078.3717043
CPCM Dielectric	-0.05273276	Eh
Nuclear Repulsion	3655.38182651	Eh
Dispersion correction	-0.026019339	Eh

Report data

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