cyclosulfamuron_CONF8_water

Title:	cyclosulfamuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428095
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_CONF8_water
S	-2.043313	2.134843	0.982863
O	-3.360263	-1.133480	-0.864923
O	-3.229888	2.051997	1.797262
O	-1.421050	3.416265	0.739789
O	-2.018110	-0.652175	2.061606
O	4.089934	-2.289352	-0.211799
O	3.166929	2.247555	0.067767
N	-2.411909	1.409978	-0.462252
N	-0.802275	1.224779	1.630541
N	0.200973	-0.877412	1.715397
N	2.151093	-1.588359	0.777105
N	1.691329	0.721673	0.925246
C	-1.753535	-2.840609	-0.665111
C	-2.681870	-3.986113	-1.017704
C	-2.524574	-3.593634	0.395542
C	-2.189294	-1.467670	-0.975592
C	-1.171438	-0.482147	-1.433243
C	-1.341184	0.902293	-1.237394
C	-0.045996	-0.920679	-2.131135
C	-0.412126	1.793524	-1.757876
C	0.891041	-0.029384	-2.625638
C	0.702048	1.330445	-2.440765
C	-0.951001	-0.134401	1.815690
C	1.401131	-0.554661	1.105816
C	3.291040	-1.304555	0.161735
C	2.832079	0.989655	0.295722
C	3.696411	-0.006545	-0.122353
C	3.697261	-3.636137	0.043288
C	2.309961	3.291362	0.523848
H	-0.695787	-3.052689	-0.717205
H	-3.603481	-3.730967	-1.524222
H	-2.203923	-4.891188	-1.366745
H	-1.933753	-4.221636	1.048234
H	-3.335863	-3.066505	0.878685
H	0.093950	-1.976416	-2.317443
H	-0.564530	2.857080	-1.642498
H	-3.204598	0.774788	-0.385785
H	1.753239	-0.396691	-3.164002
H	1.414572	2.039977	-2.838768
H	0.056443	-1.868548	1.860211
H	4.624634	0.211448	-0.629552
H	2.764145	-3.885838	-0.460749
H	3.595045	-3.831357	1.110048
H	4.495787	-4.253695	-0.357903
H	2.815307	4.218753	0.270177
H	2.160699	3.251198	1.602672
H	1.345368	3.271155	0.016978
H	0.152166	1.530014	1.380161

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	1.669694
S1	N8	1.658207
S1	O4	1.445108
S1	O3	1.441551
O2	C16	1.222742
O5	C23	1.211316
O6	C28	1.425865
O6	C25	1.321962
O7	C29	1.425460
O7	C26	1.321514
N8	C18	1.415995
N8	H37	1.018661
N9	C23	1.379772
N9	H48	1.032868
N10	C24	1.384246
N10	C23	1.374470
N10	H40	1.012033
N11	C25	1.326161
N11	C24	1.318721
N12	C26	1.330197
N12	C24	1.321306
C13	C14	1.516017
C13	C15	1.512128
C13	C16	1.473515
C13	H30	1.080057
C14	C15	1.475143
C14	H31	1.082140
C14	H32	1.081399
C15	H34	1.081426
C15	H33	1.081417
C16	C17	1.488869
C17	C18	1.408490
C17	C19	1.394985
C18	C20	1.388648
C19	C21	1.384550
C19	H35	1.081146
C20	C22	1.386421
C20	H36	1.080597
C21	C22	1.385291
C21	H38	1.080803
C22	H39	1.081449
C25	C27	1.389195
C26	C27	1.383572
C27	H41	1.079986
C28	H42	1.089545
C28	H43	1.089282
C28	H44	1.086267
C29	H47	1.089846
C29	H46	1.089841
C29	H45	1.086176

Solvation input


CPCM Dielectric	-0.05261832Eh
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	-1782.72760585	Eh
Nuclear Repulsion	3342.11375440	Eh
Electronic Energy	-5124.84136025	Eh
One Electron Energy	-9088.27975016	Eh
Two Electron Energy	3963.43838991	Eh
Potential Energy	-3558.87154601	Eh
Kinetic Energy	1776.14394015	Eh
Virial Ratio	2.00370672
Dispersion correction	-0.035537071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97438	-5.23945	4.73494
y	-15.72119	13.01686	-2.70432
z	-7.80257	5.80605	-1.99652
μ [Debye]			14.75974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72760585	Eh
Final Single Point Energy	-1782.76314292
CPCM Dielectric	-0.05261832	Eh
Nuclear Repulsion	3342.1137544	Eh
Dispersion correction	-0.035537071	Eh

Report data

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