foramsulfuron_CONF167_water

Title:	foramsulfuron_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428048
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_CONF167_water
S	-1.043253	1.357520	-1.465037
O	-1.697043	1.373015	-2.756557
O	-0.584952	2.603244	-0.877869
O	0.476885	0.601155	1.518529
O	-0.709878	-1.449764	-2.302426
O	-6.189972	-2.452635	1.302639
O	5.365951	-2.878450	0.330290
O	4.128097	1.594851	0.305143
N	0.331081	0.426251	-1.553731
N	-0.710051	2.358169	2.322754
N	-5.142547	-1.465985	-0.482206
N	1.417669	-1.626603	-1.575123
N	3.388076	-2.255454	-0.632641
N	2.778104	0.023984	-0.666090
C	-2.092820	0.527195	-0.302544
C	-1.823148	0.605043	1.061835
C	-3.192777	-0.149600	-0.792490
C	-4.060293	-0.798637	0.084685
C	-2.699157	-0.043753	1.918946
C	-0.576568	1.218285	1.633338
C	-3.802288	-0.740283	1.452673
C	-1.855506	3.236214	2.197872
C	0.460438	2.970381	2.917716
C	0.276612	-0.912518	-1.840896
C	2.577328	-1.255254	-0.924947
C	-6.093083	-2.218713	0.113132
C	4.504196	-1.929573	0.003840
C	3.889768	0.331869	-0.006132
C	4.819943	-0.624532	0.362210
C	5.067429	-4.231624	-0.006729
C	3.153778	2.583028	-0.025233
H	-3.389576	-0.180564	-1.855532
H	-2.524689	-0.010734	2.986036
H	-4.447180	-1.225565	2.165705
H	-5.222160	-1.402181	-1.487225
H	-2.692824	2.741869	1.716606
H	-1.598878	4.118737	1.609730
H	-2.181829	3.566590	3.183117
H	0.940141	3.668203	2.227904
H	0.158699	3.526649	3.803697
H	1.184650	2.219646	3.216963
H	1.341401	-2.613913	-1.781253
H	-6.797056	-2.617803	-0.626846
H	5.726637	-0.374385	0.892959
H	4.150081	-4.573656	0.471074
H	5.903306	-4.816671	0.366266
H	4.986975	-4.369920	-1.084321
H	2.994749	2.651833	-1.101357
H	3.557955	3.525745	0.332662
H	2.207774	2.387532	0.478230
H	1.176377	0.762917	-1.068571

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	1.772687
S1	N9	1.662505
S1	O3	1.451425
S1	O2	1.447655
O4	C20	1.226293
O5	C24	1.214416
O6	C26	1.216155
O7	C30	1.426106
O7	C27	1.322709
O8	C31	1.426513
O8	C28	1.322428
N9	C24	1.370304
N9	H51	1.031140
N10	C23	1.448733
N10	C22	1.448663
N10	C20	1.338823
N11	C18	1.392118
N11	C26	1.350757
N11	H35	1.010184
N12	C25	1.380376
N12	C24	1.372066
N12	H42	1.011478
N13	C27	1.325530
N13	C25	1.320286
N14	C28	1.328960
N14	C25	1.320518
C15	C16	1.392951
C15	C17	1.381305
C16	C20	1.502213
C16	C19	1.386711
C17	C18	1.394012
C17	H32	1.081548
C18	C21	1.393328
C19	C21	1.385447
C19	H33	1.081763
C21	H34	1.076940
C22	H37	1.091153
C22	H38	1.089194
C22	H36	1.084940
C23	H39	1.092205
C23	H40	1.088780
C23	H41	1.085189
C26	H43	1.096548
C27	C29	1.389697
C28	C29	1.384054
C29	H44	1.079982
C30	H45	1.089408
C30	H47	1.089405
C30	H46	1.086322
C31	H48	1.089985
C31	H50	1.089320
C31	H49	1.086353

Solvation input


CPCM Dielectric	-0.06445561Eh
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	-1913.37318051	Eh
Nuclear Repulsion	3527.27292816	Eh
Electronic Energy	-5440.64610866	Eh
One Electron Energy	-9638.03320579	Eh
Two Electron Energy	4197.38709712	Eh
Potential Energy	-3819.76053864	Eh
Kinetic Energy	1906.38735813	Eh
Virial Ratio	2.00366443
Dispersion correction	-0.031292721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34725	-4.85969	0.48756
y	6.98879	-6.60743	0.38135
z	14.13118	-13.05791	1.07327
μ [Debye]			3.14922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37318051	Eh
Final Single Point Energy	-1913.40447323
CPCM Dielectric	-0.06445561	Eh
Nuclear Repulsion	3527.27292816	Eh
Dispersion correction	-0.031292721	Eh

Report data

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