foramsulfuron_CONF184_water

Title:	foramsulfuron_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428034
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_CONF184_water
S	-0.351315	1.591175	0.613156
O	-0.238141	2.745148	-0.255124
O	-0.032277	1.724247	2.022849
O	-2.935549	3.895538	0.640270
O	-0.191414	0.249315	-2.008480
O	-1.632973	-3.118061	1.835352
O	5.406731	-3.538714	-1.300700
O	4.054483	-1.096286	2.408461
N	0.660734	0.381629	0.092265
N	-2.930067	3.543205	-1.596859
N	-3.652533	-2.335386	1.089796
N	1.657922	-0.952767	-1.525463
N	3.525334	-2.245563	-1.419610
N	2.842407	-1.011797	0.472449
C	-1.966819	0.888232	0.430715
C	-3.008935	1.659074	-0.061584
C	-2.129636	-0.428975	0.834799
C	-3.383929	-1.019989	0.725354
C	-4.256696	1.049544	-0.159960
C	-2.914909	3.136479	-0.322551
C	-4.442359	-0.263047	0.219225
C	-2.576910	2.680003	-2.705791
C	-2.845034	4.963932	-1.871773
C	0.653881	-0.074449	-1.200997
C	2.720768	-1.418356	-0.779543
C	-2.815961	-3.267882	1.595686
C	4.557678	-2.704531	-0.725337
C	3.884630	-1.477548	1.154265
C	4.801982	-2.350214	0.596407
C	5.187078	-3.928246	-2.654880
C	3.113892	-0.195303	2.989707
H	-1.291680	-0.993997	1.209919
H	-5.101614	1.610293	-0.536209
H	-5.425097	-0.707272	0.123570
H	-4.604985	-2.644050	0.956098
H	-1.565619	2.895535	-3.054504
H	-3.266754	2.839221	-3.533744
H	-2.620529	1.632486	-2.426992
H	-3.211667	5.149073	-2.879504
H	-3.457515	5.534912	-1.179185
H	-1.815112	5.323064	-1.809088
H	1.615808	-1.296436	-2.475858
H	-3.340794	-4.213466	1.776815
H	5.648549	-2.729079	1.149387
H	5.218111	-3.074030	-3.330266
H	4.238453	-4.450362	-2.774997
H	6.000512	-4.605742	-2.899016
H	2.115094	-0.630281	3.033569
H	3.084341	0.755562	2.457361
H	3.463954	-0.018787	4.002729
H	1.432892	0.076103	0.703757

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	1.771233
S1	N9	1.660895
S1	O3	1.451457
S1	O2	1.448576
O4	C20	1.226222
O5	C24	1.213003
O6	C26	1.216284
O7	C30	1.426109
O7	C27	1.322042
O8	C31	1.426299
O8	C28	1.321824
N9	C24	1.371343
N9	H51	1.031260
N10	C23	1.449577
N10	C22	1.448989
N10	C20	1.337728
N11	C18	1.391127
N11	C26	1.351046
N11	H35	1.010106
N12	C25	1.379424
N12	C24	1.372887
N12	H42	1.011500
N13	C27	1.326047
N13	C25	1.319577
N14	C28	1.329671
N14	C25	1.321957
C15	C17	1.387382
C15	C16	1.386565
C16	C20	1.503220
C16	C19	1.392161
C17	C18	1.390873
C17	H32	1.078024
C18	C21	1.396210
C19	C21	1.378821
C19	H33	1.081614
C21	H34	1.082709
C22	H36	1.091221
C22	H37	1.089377
C22	H38	1.084861
C23	H41	1.092540
C23	H39	1.088218
C23	H40	1.086660
C26	H43	1.096534
C27	C29	1.390048
C28	C29	1.383577
C29	H44	1.079815
C30	H46	1.089460
C30	H45	1.089401
C30	H47	1.086406
C31	H48	1.090288
C31	H49	1.090142
C31	H50	1.086239

Solvation input


CPCM Dielectric	-0.07805845Eh
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	-1913.37269095	Eh
Nuclear Repulsion	3472.80256205	Eh
Electronic Energy	-5386.17525300	Eh
One Electron Energy	-9529.96598285	Eh
Two Electron Energy	4143.79072985	Eh
Potential Energy	-3819.75316204	Eh
Kinetic Energy	1906.38047109	Eh
Virial Ratio	2.00366780
Dispersion correction	-0.029077006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49701	2.13993	-1.35708
y	0.56494	-4.39865	-3.83371
z	-10.67091	8.09144	-2.57947
μ [Debye]			12.24099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37269095	Eh
Final Single Point Energy	-1913.40176795
CPCM Dielectric	-0.07805845	Eh
Nuclear Repulsion	3472.80256205	Eh
Dispersion correction	-0.029077006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License