flupyrsulfuron_CONF15_water

Title:	flupyrsulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426337
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_CONF15_water
S	-1.856318	1.562117	-0.226613
F	1.022026	-2.589974	-1.923957
F	1.589238	-1.994486	0.061953
F	0.764259	-3.954585	-0.278903
O	-1.770697	2.069207	-1.579995
O	-2.875313	2.044934	0.678081
O	-5.192767	-0.626245	0.915033
O	-4.785368	0.525623	-0.965125
O	-0.849073	0.864279	2.434614
O	5.798984	0.565335	1.176704
O	3.113325	2.235989	-2.221420
N	-0.773950	-0.803745	-0.430666
N	-0.353215	1.812693	0.424054
N	1.321270	1.072920	1.863268
N	3.553238	0.811702	1.523700
N	2.197667	1.673839	-0.203754
C	-1.942158	-0.237223	-0.276826
C	-3.132296	-0.931245	-0.114262
C	-0.703114	-2.122294	-0.415381
C	-3.042515	-2.315582	-0.074292
C	-1.809389	-2.929754	-0.226823
C	-4.456858	-0.248044	-0.102753
C	0.680243	-2.674196	-0.635463
C	-0.019267	1.221165	1.626222
C	2.399978	1.192411	1.009894
C	4.609055	0.926597	0.729266
C	3.263457	1.773705	-0.992550
C	4.530567	1.411295	-0.570914
C	-6.515688	-0.079824	1.012414
C	5.911802	0.034630	2.495805
C	1.807014	2.589800	-2.672151
H	-3.928698	-2.919856	0.060075
H	-1.736096	-4.006635	-0.198550
H	1.537777	0.682069	2.770994
H	5.397090	1.496741	-1.209693
H	-7.123578	-0.373784	0.158380
H	-6.938980	-0.494701	1.921164
H	-6.484995	1.005921	1.088065
H	6.966055	-0.189294	2.631189
H	5.333649	-0.881508	2.611038
H	5.599543	0.756201	3.249749
H	1.141956	1.725758	-2.692804
H	1.370230	3.382246	-2.064368
H	1.936068	2.956230	-3.686469
H	0.429888	1.928220	-0.240348

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	1.802086
S1	N13	1.656947
S1	O5	1.447796
S1	O6	1.445661
F2	C23	1.335712
F3	C23	1.332166
F4	C23	1.331762
O7	C29	1.434635
O7	C22	1.311673
O8	C22	1.204228
O9	C24	1.212206
O10	C30	1.426325
O10	C26	1.321606
O11	C31	1.426460
O11	C27	1.321502
N12	C19	1.320539
N12	C17	1.307411
N13	C24	1.380809
N13	H45	1.033454
N14	C25	1.380629
N14	C24	1.369382
N14	H34	1.011734
N15	C26	1.326302
N15	C25	1.318690
N16	C27	1.329692
N16	C25	1.321228
C17	C18	1.387271
C18	C22	1.490423
C18	C20	1.387821
C19	C23	1.505559
C19	C21	1.382530
C20	C21	1.386028
C20	H32	1.080982
C21	H33	1.079743
C26	C28	1.389806
C27	C28	1.383722
C28	H35	1.079908
C29	H38	1.088810
C29	H36	1.088723
C29	H37	1.084954
C30	H40	1.089426
C30	H41	1.089313
C30	H39	1.086241
C31	H42	1.090549
C31	H43	1.090023
C31	H44	1.086171

Solvation input


CPCM Dielectric	-0.05756084Eh
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	-2078.34578481	Eh
Nuclear Repulsion	3643.21550827	Eh
Electronic Energy	-5721.56129308	Eh
One Electron Energy	-10106.43273371	Eh
Two Electron Energy	4384.87144063	Eh
Potential Energy	-4149.56783260	Eh
Kinetic Energy	2071.22204779	Eh
Virial Ratio	2.00343939
Dispersion correction	-0.025517428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02334	0.98239	1.00574
y	11.61104	-14.50134	-2.89030
z	5.74716	-5.00410	0.74306
μ [Debye]			8.00464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34578481	Eh
Final Single Point Energy	-2078.37130224
CPCM Dielectric	-0.05756084	Eh
Nuclear Repulsion	3643.21550827	Eh
Dispersion correction	-0.025517428	Eh

Report data

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