foramsulfuron_CONF182_water

Title:	foramsulfuron_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428035
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF182_water
S	-0.331423	1.705729	0.529804
O	-0.319108	2.827643	-0.384614
O	0.042910	1.911760	1.916429
O	-3.032193	3.867289	0.632032
O	-0.220269	0.271761	-2.043034
O	-1.283057	-3.046361	1.876783
O	5.211846	-3.726065	-1.217153
O	4.107613	-0.944934	2.332338
N	0.716591	0.526762	0.009514
N	-3.111484	3.453836	-1.593906
N	-3.380937	-2.389215	1.233848
N	1.624281	-0.932739	-1.550345
N	3.412103	-2.327855	-1.390305
N	2.856045	-0.919902	0.419851
C	-1.914247	0.911125	0.447038
C	-3.019619	1.611797	-0.010441
C	-1.984254	-0.404148	0.882392
C	-3.206276	-1.066479	0.839502
C	-4.234768	0.933161	-0.038144
C	-3.016020	3.084250	-0.311234
C	-4.328207	-0.380325	0.371171
C	-2.748664	2.582243	-2.693399
C	-3.117947	4.868647	-1.908568
C	0.649609	-0.014719	-1.247779
C	2.676296	-1.408310	-0.795392
C	-2.466289	-3.266802	1.701025
C	4.431841	-2.799942	-0.686413
C	3.883810	-1.401804	1.112421
C	4.731353	-2.368100	0.600399
C	4.927219	-4.202416	-2.530845
C	3.241759	0.055259	2.865342
H	-1.100651	-0.914879	1.229865
H	-5.126024	1.438858	-0.384379
H	-5.286996	-0.881602	0.328536
H	-4.319729	-2.752477	1.150776
H	-3.469337	2.688154	-3.503009
H	-2.733192	1.540652	-2.391357
H	-1.760048	2.837624	-3.078128
H	-3.547230	5.006808	-2.898762
H	-3.722003	5.425857	-1.198108
H	-2.107435	5.283783	-1.911953
H	1.538736	-1.340485	-2.472038
H	-2.924439	-4.240250	1.912747
H	5.566091	-2.760291	1.162145
H	5.688062	-4.948358	-2.742296
H	4.991425	-3.406172	-3.271529
H	3.944078	-4.668434	-2.586003
H	3.258305	0.964636	2.264453
H	3.629292	0.282368	3.854281
H	2.218880	-0.309077	2.964627
H	1.500598	0.240319	0.615115

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	C15	1.773014
S1	N9	1.661023
S1	O3	1.450966
S1	O2	1.447413
O4	C20	1.226035
O5	C24	1.212926
O6	C26	1.216356
O7	C30	1.426082
O7	C27	1.322043
O8	C31	1.426248
O8	C28	1.321747
N9	C24	1.370574
N9	H51	1.031246
N10	C23	1.449394
N10	C22	1.449206
N10	C20	1.338266
N11	C18	1.391275
N11	C26	1.350923
N11	H35	1.010045
N12	C25	1.379441
N12	C24	1.372695
N12	H42	1.011480
N13	C27	1.325970
N13	C25	1.319430
N14	C28	1.329731
N14	C25	1.321994
C15	C17	1.387219
C15	C16	1.386389
C16	C20	1.502866
C16	C19	1.392085
C17	C18	1.390633
C17	H32	1.078118
C18	C21	1.396019
C19	C21	1.378954
C19	H33	1.081640
C21	H34	1.082762
C22	H38	1.091145
C22	H36	1.089062
C22	H37	1.084611
C23	H41	1.092467
C23	H39	1.088052
C23	H40	1.086333
C26	H43	1.096507
C27	C29	1.389993
C28	C29	1.383555
C29	H44	1.079889
C30	H47	1.089395
C30	H46	1.089376
C30	H45	1.086289
C31	H50	1.090358
C31	H48	1.090095
C31	H49	1.086168

Solvation input


CPCM Dielectric	-0.07785648Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37263246	Eh
Nuclear Repulsion	3482.75153729	Eh
Electronic Energy	-5396.12416975	Eh
One Electron Energy	-9549.85725878	Eh
Two Electron Energy	4153.73308903	Eh
Potential Energy	-3819.76171853	Eh
Kinetic Energy	1906.38908607	Eh
Virial Ratio	2.00366323
Dispersion correction	-0.029279505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33190	2.96300	-1.36889
y	-0.41279	-3.71453	-4.12732
z	-10.20758	7.90246	-2.30512
μ [Debye]			12.50973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37263246	Eh
Final Single Point Energy	-1913.40191197
CPCM Dielectric	-0.07785648	Eh
Nuclear Repulsion	3482.75153729	Eh
Dispersion correction	-0.029279505	Eh

Report data

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