foramsulfuron_CONF158_water

Title:	foramsulfuron_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428057
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_CONF158_water
S	-0.983017	1.284125	-1.356469
O	-1.552764	1.262551	-2.687204
O	-0.519028	2.539274	-0.794774
O	0.264685	0.821496	1.808746
O	-0.655200	-1.535131	-2.176430
O	-6.326540	-2.366456	1.249754
O	5.654861	-2.930021	-0.106668
O	4.212354	1.444073	0.464635
N	0.359180	0.306063	-1.313347
N	-1.006502	2.629543	2.306547
N	-5.121108	-1.527148	-0.510529
N	1.477992	-1.723103	-1.473798
N	3.561311	-2.327994	-0.799990
N	2.832045	-0.102422	-0.503469
C	-2.129732	0.540228	-0.230241
C	-1.981483	0.730819	1.141501
C	-3.174122	-0.194381	-0.757412
C	-4.102909	-0.793478	0.092141
C	-2.917790	0.131576	1.970430
C	-0.801507	1.424896	1.759593
C	-3.964285	-0.625256	1.468497
C	-2.138479	3.470061	1.970764
C	0.122918	3.330118	2.884713
C	0.324615	-1.010454	-1.688174
C	2.675282	-1.353832	-0.897287
C	-6.118860	-2.237870	0.058460
C	4.720701	-2.003972	-0.245394
C	4.000890	0.206558	0.050291
C	5.013006	-0.723908	0.209806
C	5.383388	-4.259404	-0.546142
C	3.159451	2.400986	0.347791
H	-3.279599	-0.310437	-1.827556
H	-2.835087	0.251938	3.042226
H	-4.659952	-1.069651	2.160310
H	-5.109475	-1.550495	-1.520238
H	-2.520186	3.954003	2.868499
H	-2.949031	2.897289	1.531602
H	-1.847455	4.246784	1.261570
H	-0.244552	4.061700	3.601761
H	0.782589	2.644770	3.408471
H	0.698349	3.860071	2.121555
H	1.420775	-2.691747	-1.759040
H	-6.749610	-2.708265	-0.705375
H	5.961587	-0.473750	0.661414
H	5.199957	-4.299655	-1.619249
H	4.535167	-4.693410	-0.018024
H	6.277672	-4.831408	-0.315506
H	2.883455	2.571236	-0.693069
H	3.555320	3.324245	0.761655
H	2.284625	2.096626	0.921380
H	1.196266	0.638833	-0.813777

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	1.771081
S1	N9	1.661312
S1	O3	1.451271
S1	O2	1.447734
O4	C20	1.226080
O5	C24	1.213968
O6	C26	1.216078
O7	C30	1.426217
O7	C27	1.322674
O8	C31	1.427564
O8	C28	1.322060
N9	C24	1.369272
N9	H51	1.030058
N10	C23	1.449369
N10	C22	1.449342
N10	C20	1.338789
N11	C18	1.392197
N11	C26	1.350697
N11	H35	1.010046
N12	C25	1.379213
N12	C24	1.372627
N12	H42	1.011389
N13	C27	1.325425
N13	C25	1.320419
N14	C28	1.329781
N14	C25	1.321247
C15	C16	1.392831
C15	C17	1.381416
C16	C20	1.502040
C16	C19	1.386682
C17	C18	1.394024
C17	H32	1.081574
C18	C21	1.393510
C19	C21	1.385598
C19	H33	1.081699
C21	H34	1.077054
C22	H38	1.091306
C22	H36	1.088957
C22	H37	1.085323
C23	H41	1.092877
C23	H39	1.088303
C23	H40	1.085905
C26	H43	1.096613
C27	C29	1.389681
C28	C29	1.384049
C29	H44	1.079970
C30	H45	1.089415
C30	H46	1.089380
C30	H47	1.086336
C31	H48	1.090206
C31	H50	1.089477
C31	H49	1.086463

Solvation input


CPCM Dielectric	-0.06466400Eh
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	-1913.37473877	Eh
Nuclear Repulsion	3496.43349494	Eh
Electronic Energy	-5409.80823371	Eh
One Electron Energy	-9576.18570362	Eh
Two Electron Energy	4166.37746991	Eh
Potential Energy	-3819.75168530	Eh
Kinetic Energy	1906.37694653	Eh
Virial Ratio	2.00367073
Dispersion correction	-0.030546593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51158	-4.03630	0.47528
y	7.91376	-7.59443	0.31933
z	12.55314	-11.88910	0.66405
μ [Debye]			2.22871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37473877	Eh
Final Single Point Energy	-1913.40528536
CPCM Dielectric	-0.064664	Eh
Nuclear Repulsion	3496.43349494	Eh
Dispersion correction	-0.030546593	Eh

Report data

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