foramsulfuron_CONF157_water

Title:	foramsulfuron_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428058
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_CONF157_water
S	-0.974421	1.259647	-1.344689
O	-1.526657	1.223404	-2.682725
O	-0.513741	2.519941	-0.792827
O	0.214577	0.844859	1.852060
O	-0.642035	-1.561065	-2.154410
O	-6.354938	-2.347806	1.242359
O	5.712112	-2.914358	-0.191707
O	4.213790	1.423239	0.503510
N	0.362478	0.277064	-1.273381
N	-1.048760	2.673227	2.289345
N	-5.128167	-1.534325	-0.515195
N	1.492739	-1.743656	-1.454000
N	3.596368	-2.330543	-0.830238
N	2.837546	-0.124653	-0.467960
C	-2.139696	0.535707	-0.224828
C	-2.018327	0.757937	1.144757
C	-3.174103	-0.210527	-0.755244
C	-4.121261	-0.786953	0.089584
C	-2.973707	0.182508	1.968713
C	-0.844765	1.456536	1.769623
C	-4.012443	-0.583129	1.463833
C	-2.166243	3.516789	1.915153
C	0.078897	3.373473	2.871801
C	0.334536	-1.035972	-1.660031
C	2.693519	-1.368830	-0.888916
C	-6.130241	-2.240804	0.052283
C	4.761055	-2.000543	-0.290668
C	4.012953	0.191280	0.067929
C	5.042425	-0.726144	0.187030
C	5.454742	-4.236008	-0.662398
C	3.144311	2.365965	0.426117
H	-3.256630	-0.353237	-1.824183
H	-2.912968	0.328401	3.038872
H	-4.724672	-1.008222	2.151077
H	-5.099728	-1.579835	-1.523654
H	-2.568123	4.013432	2.797092
H	-2.968534	2.943379	1.461872
H	-1.851850	4.282704	1.204312
H	-0.292904	4.142757	3.545740
H	0.706818	2.697232	3.444159
H	0.688480	3.857379	2.104785
H	1.443559	-2.708119	-1.754566
H	-6.745044	-2.731121	-0.712192
H	5.995887	-0.470551	0.625195
H	4.621944	-4.697773	-0.133363
H	6.361638	-4.799164	-0.461058
H	5.254867	-4.250277	-1.733258
H	2.284950	2.036588	1.008942
H	2.846566	2.553067	-0.605855
H	3.533906	3.286701	0.851404
H	1.197232	0.612072	-0.771551

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	1.770888
S1	N9	1.660679
S1	O3	1.450903
S1	O2	1.447970
O4	C20	1.226030
O5	C24	1.214012
O6	C26	1.215820
O7	C30	1.426376
O7	C27	1.322634
O8	C31	1.427763
O8	C28	1.322040
N9	C24	1.369066
N9	H51	1.029989
N10	C23	1.449555
N10	C22	1.449270
N10	C20	1.338679
N11	C18	1.392186
N11	C26	1.351035
N11	H35	1.009886
N12	C25	1.379017
N12	C24	1.372844
N12	H42	1.011409
N13	C27	1.325342
N13	C25	1.320406
N14	C28	1.329877
N14	C25	1.321334
C15	C16	1.392796
C15	C17	1.381378
C16	C20	1.501914
C16	C19	1.386641
C17	C18	1.393955
C17	H32	1.081576
C18	C21	1.393537
C19	C21	1.385668
C19	H33	1.081764
C21	H34	1.077162
C22	H38	1.091221
C22	H36	1.089026
C22	H37	1.085326
C23	H41	1.092735
C23	H39	1.088222
C23	H40	1.085901
C26	H43	1.096729
C27	C29	1.389769
C28	C29	1.384075
C29	H44	1.080003
C30	H47	1.089447
C30	H45	1.089338
C30	H46	1.086344
C31	H49	1.090241
C31	H48	1.089346
C31	H50	1.086466

Solvation input


CPCM Dielectric	-0.06343685Eh
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	-1913.37398957	Eh
Nuclear Repulsion	3491.88881799	Eh
Electronic Energy	-5405.26280755	Eh
One Electron Energy	-9567.06516229	Eh
Two Electron Energy	4161.80235473	Eh
Potential Energy	-3819.75515437	Eh
Kinetic Energy	1906.38116481	Eh
Virial Ratio	2.00366811
Dispersion correction	-0.030458053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46661	-3.97113	0.49548
y	8.13282	-7.81089	0.32193
z	12.23962	-11.63045	0.60917
μ [Debye]			2.15713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37398957	Eh
Final Single Point Energy	-1913.40444762
CPCM Dielectric	-0.06343685	Eh
Nuclear Repulsion	3491.88881799	Eh
Dispersion correction	-0.030458053	Eh

Report data

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