cyclosulfamuron_CONF5_water

Title:	cyclosulfamuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428105
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_CONF5_water
S	-2.018198	2.225932	0.786035
O	-3.260977	-1.152411	-0.863323
O	-3.234744	2.205956	1.559342
O	-1.370249	3.480672	0.480355
O	-2.076756	-0.465959	2.085604
O	3.990949	-2.408076	-0.025063
O	3.214128	2.164769	-0.008303
N	-2.343071	1.409934	-0.619725
N	-0.814061	1.349500	1.542951
N	0.141490	-0.763638	1.795936
N	2.071271	-1.589809	0.910646
N	1.685886	0.738603	0.925016
C	-1.665980	-2.851534	-0.556059
C	-2.625249	-3.999251	-0.793882
C	-2.416121	-3.511877	0.582296
C	-2.089354	-1.494055	-0.943040
C	-1.063551	-0.532275	-1.432487
C	-1.248587	0.861169	-1.331735
C	0.084627	-1.003043	-2.070025
C	-0.314489	1.725216	-1.887077
C	1.027511	-0.136803	-2.597024
C	0.821280	1.229960	-2.509200
C	-0.994063	0.009535	1.822694
C	1.354300	-0.515268	1.175200
C	3.224409	-1.378093	0.290140
C	2.838773	0.933627	0.291258
C	3.674825	-0.111607	-0.060042
C	3.538428	-3.727068	0.272643
C	2.385332	3.260002	0.373635
H	-0.614496	-3.088828	-0.621191
H	-3.558486	-3.762843	-1.288082
H	-2.175835	-4.937013	-1.090585
H	-1.814589	-4.103068	1.259328
H	-3.200322	-2.934162	1.051604
H	0.239574	-2.066560	-2.184672
H	-0.477903	2.792475	-1.846265
H	-3.131560	0.771785	-0.523380
H	1.907148	-0.530262	-3.086362
H	1.537032	1.919492	-2.935471
H	-0.030882	-1.738697	2.005469
H	4.612400	0.047828	-0.571790
H	2.600709	-3.954484	-0.233637
H	3.416468	-3.880307	1.344156
H	4.313661	-4.391754	-0.097759
H	2.917387	4.153934	0.061195
H	2.232843	3.295772	1.452155
H	1.421074	3.233593	-0.133613
H	0.151203	1.621230	1.299091

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	1.670629
S1	N8	1.657575
S1	O4	1.444870
S1	O3	1.441661
O2	C16	1.223019
O5	C23	1.211380
O6	C28	1.425884
O6	C25	1.322044
O7	C29	1.425593
O7	C26	1.321491
N8	C18	1.416332
N8	H37	1.018936
N9	C23	1.380639
N9	H48	1.032008
N10	C24	1.384886
N10	C23	1.374043
N10	H40	1.012105
N11	C25	1.326491
N11	C24	1.318588
N12	C26	1.329974
N12	C24	1.320884
C13	C15	1.514799
C13	C14	1.514599
C13	C16	1.473686
C13	H30	1.079893
C14	C15	1.474833
C14	H31	1.082152
C14	H32	1.081389
C15	H33	1.081536
C15	H34	1.081192
C16	C17	1.488909
C17	C18	1.409282
C17	C19	1.395131
C18	C20	1.388352
C19	C21	1.384605
C19	H35	1.080843
C20	C22	1.386466
C20	H36	1.080468
C21	C22	1.385022
C21	H38	1.080751
C22	H39	1.081417
C25	C27	1.389060
C26	C27	1.383802
C27	H41	1.079978
C28	H42	1.089658
C28	H43	1.089264
C28	H44	1.086274
C29	H47	1.089858
C29	H46	1.089834
C29	H45	1.086193

Solvation input


CPCM Dielectric	-0.05261691Eh
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	-1782.72727629	Eh
Nuclear Repulsion	3351.18661162	Eh
Electronic Energy	-5133.91388791	Eh
One Electron Energy	-9106.39536827	Eh
Two Electron Energy	3972.48148037	Eh
Potential Energy	-3558.87096234	Eh
Kinetic Energy	1776.14368606	Eh
Virial Ratio	2.00370668
Dispersion correction	-0.035968331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12024	-5.35438	4.76586
y	-16.29315	13.42996	-2.86318
z	-6.64057	4.87642	-1.76414
μ [Debye]			14.82621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72727629	Eh
Final Single Point Energy	-1782.76324462
CPCM Dielectric	-0.05261691	Eh
Nuclear Repulsion	3351.18661162	Eh
Dispersion correction	-0.035968331	Eh

Report data

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