cyclosulfamuron_CONF49_gas

Title:	cyclosulfamuron_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428208
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_CONF49_gas
S	-1.144880	2.187945	-0.320566
O	-1.252066	-1.070800	-2.344397
O	-1.974933	2.557177	0.791701
O	-0.379809	3.155163	-1.067350
O	-1.245632	-0.521413	1.063167
O	4.330381	2.151962	-0.123007
O	5.309464	-1.633293	2.381404
N	-2.064905	1.345657	-1.395804
N	0.057702	1.124349	0.179387
N	0.989465	-0.672782	1.315712
N	2.653197	0.771318	0.576026
N	3.144795	-1.156262	1.845971
C	-1.936954	-2.935605	-1.088125
C	-0.574965	-3.567825	-1.150444
C	-1.618352	-4.016144	-2.100844
C	-2.082216	-1.547168	-1.591338
C	-3.270468	-0.770757	-1.155411
C	-3.220014	0.625100	-1.028608
C	-4.461466	-1.428433	-0.858770
C	-4.334840	1.318421	-0.578219
C	-5.575336	-0.734290	-0.423538
C	-5.501108	0.641096	-0.268187
C	-0.160047	-0.036087	0.861432
C	2.316576	-0.325066	1.236493
C	3.947406	1.068235	0.524080
C	4.430993	-0.846241	1.786259
C	4.913225	0.278480	1.126124
C	3.345340	2.963266	-0.749335
C	4.835040	-2.778938	3.070128
H	-2.560867	-3.213935	-0.250211
H	0.232799	-2.958131	-1.532192
H	-0.308665	-4.220421	-0.329926
H	-2.085891	-4.980630	-1.954702
H	-1.530647	-3.707526	-3.134161
H	-4.522492	-2.501924	-0.981505
H	-4.290054	2.393331	-0.484458
H	-1.507329	0.883942	-2.110122
H	-6.493038	-1.262564	-0.204366
H	-6.362117	1.196501	0.078817
H	0.807145	-1.527284	1.819733
H	5.964092	0.519741	1.086107
H	3.891264	3.777058	-1.218035
H	2.637465	3.377198	-0.030269
H	2.792762	2.416775	-1.514527
H	4.325466	-3.471968	2.400037
H	4.153452	-2.512565	3.878359
H	5.718115	-3.258446	3.483824
H	1.027797	1.427803	0.051346

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	1.681485
S1	N8	1.646825
S1	O4	1.441711
S1	O3	1.436126
O2	C16	1.217856
O5	C23	1.206123
O6	C28	1.421551
O6	C25	1.319036
O7	C29	1.418422
O7	C26	1.321121
N8	C18	1.410075
N8	H37	1.017016
N9	C23	1.363529
N9	H48	1.024482
N10	C23	1.390370
N10	C24	1.374193
N10	H40	1.008688
N11	C25	1.328847
N11	C24	1.323476
N12	C26	1.324381
N12	C24	1.322232
C13	C15	1.514817
C13	C14	1.502864
C13	C16	1.483941
C13	H30	1.081127
C14	C15	1.480847
C14	H32	1.081687
C14	H31	1.081638
C15	H34	1.081980
C15	H33	1.081750
C16	C17	1.484853
C17	C18	1.402513
C17	C19	1.392483
C18	C20	1.387941
C19	C21	1.382739
C19	H35	1.082207
C20	C22	1.383861
C20	H36	1.079921
C21	C22	1.386121
C21	H38	1.081336
C22	H39	1.081768
C25	C27	1.385271
C26	C27	1.390440
C27	H41	1.078948
C28	H44	1.090648
C28	H43	1.090634
C28	H42	1.086264
C29	H45	1.090403
C29	H46	1.090300
C29	H47	1.086689

Total SCF energy

	Value	Units
Total Energy	-1782.70504833	Eh
Nuclear Repulsion	3125.34005291	Eh
Electronic Energy	-4908.04510125	Eh
One Electron Energy	-8655.51140499	Eh
Two Electron Energy	3747.46630374	Eh
Potential Energy	-3558.91586827	Eh
Kinetic Energy	1776.21081994	Eh
Virial Ratio	2.00365623
Dispersion correction	-0.026934833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84808	-1.08434	0.76374
y	-16.56906	14.65238	-1.91668
z	-1.13569	1.52832	0.39263
μ [Debye]			5.33847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70504833	Eh
Final Single Point Energy	-1782.73198317
Nuclear Repulsion	3125.34005291	Eh
Dispersion correction	-0.026934833	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License