cyclosulfamuron_CONF7_gas

Title:	cyclosulfamuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428194
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_CONF7_gas
S	-2.159056	2.300791	0.467036
O	-3.142727	-1.430847	-0.763789
O	-3.392204	2.390767	1.188196
O	-1.461865	3.464952	-0.022819
O	-2.210450	-0.247158	2.104659
O	3.103096	2.110749	-0.281416
O	3.878265	-2.413877	0.400954
N	-2.431134	1.257260	-0.807008
N	-0.971462	1.527325	1.378379
N	0.019231	-0.521282	1.908793
N	1.566818	0.840615	0.833889
N	1.946073	-1.466911	1.159222
C	-1.387089	-2.872167	-0.153778
C	-2.174835	-4.155510	-0.310489
C	-2.153721	-3.475724	1.000542
C	-1.947209	-1.641207	-0.763415
C	-1.007871	-0.666258	-1.386649
C	-1.311270	0.706628	-1.460749
C	0.163071	-1.126887	-1.987397
C	-0.453452	1.558737	-2.150047
C	1.024033	-0.269892	-2.648338
C	0.706461	1.076321	-2.731394
C	-1.146665	0.235551	1.819129
C	1.227161	-0.361156	1.267928
C	2.725194	0.939080	0.191055
C	3.109678	-1.346514	0.537861
C	3.566542	-0.147088	0.006823
C	2.292882	3.251179	-0.028922
C	3.438788	-3.640933	0.958630
H	-0.308997	-2.959224	-0.109016
H	-3.081543	-4.097570	-0.898015
H	-1.603911	-5.064903	-0.442137
H	-1.563267	-3.909023	1.797611
H	-3.037606	-2.944213	1.324384
H	0.394700	-2.183186	-1.959302
H	-0.708742	2.604482	-2.237495
H	-3.176687	0.593626	-0.611425
H	1.925727	-0.652091	-3.106015
H	1.357523	1.756791	-3.263960
H	-0.154507	-1.465262	2.221924
H	4.515410	-0.062614	-0.500100
H	2.188124	3.442013	1.040295
H	1.300772	3.157757	-0.470711
H	2.812316	4.087102	-0.490197
H	3.293998	-3.568270	2.037011
H	4.226408	-4.359317	0.746401
H	2.506159	-3.981800	0.506238
H	-0.012544	1.784928	1.125965

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	1.684985
S1	N8	1.669183
S1	O4	1.442673
S1	O3	1.431370
O2	C16	1.213884
O5	C23	1.202570
O6	C28	1.421542
O6	C25	1.318653
O7	C29	1.417677
O7	C26	1.322397
N8	C18	1.408783
N8	H37	1.017110
N9	C23	1.376095
N9	H48	1.024498
N10	C23	1.392892
N10	C24	1.376751
N10	H40	1.009621
N11	C25	1.328445
N11	C24	1.322123
N12	C26	1.324599
N12	C24	1.323384
C13	C14	1.513959
C13	C15	1.511443
C13	C16	1.483460
C13	H30	1.082527
C14	C15	1.476942
C14	H31	1.081972
C14	H32	1.081795
C15	H33	1.082452
C15	H34	1.081032
C16	C17	1.490403
C17	C18	1.407962
C17	C19	1.394339
C18	C20	1.391788
C19	C21	1.382946
C19	H35	1.081762
C20	C22	1.384228
C20	H36	1.080001
C21	C22	1.385655
C21	H38	1.081016
C22	H39	1.081919
C25	C27	1.386207
C26	C27	1.389010
C27	H41	1.079100
C28	H42	1.091154
C28	H43	1.090040
C28	H44	1.086901
C29	H47	1.091167
C29	H45	1.090481
C29	H46	1.086951

Total SCF energy

	Value	Units
Total Energy	-1782.70014333	Eh
Nuclear Repulsion	3359.84883367	Eh
Electronic Energy	-5142.54897700	Eh
One Electron Energy	-9123.09608077	Eh
Two Electron Energy	3980.54710376	Eh
Potential Energy	-3558.89245589	Eh
Kinetic Energy	1776.19231256	Eh
Virial Ratio	2.00366392
Dispersion correction	-0.036426916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.40342	-8.36785	3.03557
y	-16.60701	14.79389	-1.81312
z	-3.97756	3.27070	-0.70686
μ [Debye]			9.16520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70014333	Eh
Final Single Point Energy	-1782.73657024
Nuclear Repulsion	3359.84883367	Eh
Dispersion correction	-0.036426916	Eh

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