cyclosulfamuron_CONF6_water

Title:	cyclosulfamuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428099
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF6_water
S	-2.081885	2.229245	0.452645
O	-3.342409	-1.329215	-0.827512
O	-3.308729	2.275214	1.207813
O	-1.465499	3.455268	-0.000761
O	-2.064418	-0.325875	1.993742
O	3.172387	2.369212	-0.134923
O	4.202906	-2.124013	0.381648
N	-2.364532	1.231503	-0.840442
N	-0.864454	1.488274	1.322903
N	0.179200	-0.530856	1.838444
N	1.682186	0.959219	0.880251
N	2.193700	-1.331051	1.133815
C	-1.787044	-2.983804	-0.209671
C	-2.717366	-4.165094	-0.406813
C	-2.640539	-3.519483	0.917612
C	-2.174294	-1.689977	-0.799355
C	-1.108829	-0.817035	-1.365180
C	-1.257982	0.582106	-1.436959
C	0.047810	-1.388980	-1.894667
C	-0.275814	1.352115	-2.046481
C	1.037097	-0.614203	-2.476510
C	0.869638	0.758780	-2.554650
C	-0.993909	0.177648	1.733340
C	1.406548	-0.279480	1.248899
C	2.853029	1.155962	0.280852
C	3.364186	-1.115713	0.548197
C	3.761422	0.131558	0.081908
C	2.250819	3.438790	0.064787
C	3.816148	-3.427769	0.810562
H	-0.731387	-3.207065	-0.149365
H	-3.598662	-3.996505	-1.012205
H	-2.241522	-5.125377	-0.551828
H	-2.106508	-4.023109	1.711692
H	-3.468521	-2.903855	1.242004
H	0.175011	-2.462557	-1.873921
H	-0.410138	2.420749	-2.137424
H	-3.170314	0.626796	-0.695106
H	1.924108	-1.084410	-2.877248
H	1.624838	1.374942	-3.023548
H	0.046881	-1.487024	2.141565
H	4.714153	0.291858	-0.400968
H	2.018790	3.584055	1.119892
H	1.330770	3.285865	-0.498662
H	2.746034	4.328649	-0.313259
H	2.916009	-3.768900	0.300121
H	3.658416	-3.468064	1.887714
H	4.644597	-4.079153	0.546534
H	0.097226	1.782901	1.088602

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	N9	1.669888
S1	N8	1.657544
S1	O4	1.445213
S1	O3	1.441367
O2	C16	1.222880
O5	C23	1.211336
O6	C28	1.425892
O6	C25	1.321678
O7	C29	1.425948
O7	C26	1.322066
N8	C18	1.414921
N8	H37	1.017879
N9	C23	1.379477
N9	H48	1.032730
N10	C24	1.384607
N10	C23	1.374485
N10	H40	1.011755
N11	C25	1.329985
N11	C24	1.321459
N12	C26	1.326407
N12	C24	1.318580
C13	C14	1.516512
C13	C15	1.512009
C13	C16	1.473661
C13	H30	1.080691
C14	C15	1.475404
C14	H31	1.082407
C14	H32	1.081481
C15	H34	1.081565
C15	H33	1.081384
C16	C17	1.489094
C17	C18	1.408898
C17	C19	1.394737
C18	C20	1.388915
C19	C21	1.384742
C19	H35	1.081285
C20	C22	1.386486
C20	H36	1.080876
C21	C22	1.385363
C21	H38	1.080960
C22	H39	1.081595
C25	C27	1.383532
C26	C27	1.389571
C27	H41	1.080075
C28	H42	1.090039
C28	H43	1.089656
C28	H44	1.086281
C29	H45	1.089574
C29	H46	1.089385
C29	H47	1.086434

Solvation input


CPCM Dielectric	-0.05226031Eh
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	-1782.72745420	Eh
Nuclear Repulsion	3335.62530065	Eh
Electronic Energy	-5118.35275485	Eh
One Electron Energy	-9075.34796749	Eh
Two Electron Energy	3956.99521264	Eh
Potential Energy	-3558.86601125	Eh
Kinetic Energy	1776.13855705	Eh
Virial Ratio	2.00370968
Dispersion correction	-0.035253284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08847	-5.26701	4.82145
y	-16.75114	13.79976	-2.95138
z	-4.22839	3.06790	-1.16049
μ [Debye]			14.66857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7274542	Eh
Final Single Point Energy	-1782.76270748
CPCM Dielectric	-0.05226031	Eh
Nuclear Repulsion	3335.62530065	Eh
Dispersion correction	-0.035253284	Eh

Report data

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