orthosulfamuron_CONF445_gas

Title:	orthosulfamuron_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425889
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF445_gas
S	1.524795	1.078896	1.990985
O	1.868599	2.465529	2.124592
O	1.232089	0.256321	3.141197
O	4.210802	0.958300	-1.200985
O	0.838568	1.880945	-0.845554
O	-5.627850	-0.099125	-1.348263
O	-3.493731	-1.047539	2.664455
N	2.714033	0.400789	1.083417
N	2.874972	0.466500	-2.950495
N	0.129041	0.889589	1.078566
N	-1.288011	1.133100	-0.741850
N	-3.453825	0.519959	-1.046048
N	-2.374653	0.035434	0.996049
C	2.560953	-0.831537	0.428751
C	2.834418	-0.932093	-0.943136
C	3.345997	0.254949	-1.698387
C	2.155250	-1.961532	1.133338
C	2.753214	-2.177804	-1.557846
C	2.042750	-3.182062	0.490505
C	2.355069	-3.300997	-0.854685
C	3.452274	1.554503	-3.710720
C	1.578705	0.032140	-3.418182
C	-0.026794	1.345404	-0.196213
C	-2.415275	0.535331	-0.228344
C	-4.554430	-0.051628	-0.580300
C	-3.486339	-0.534779	1.449203
C	-4.641822	-0.612157	0.689230
C	-5.558088	0.467211	-2.647175
C	-2.315825	-0.960913	3.455345
H	3.280752	1.083402	0.584528
H	1.960933	-1.890349	2.193360
H	3.014386	-2.266437	-2.604996
H	1.736051	-4.052041	1.055858
H	2.299725	-4.260913	-1.349569
H	-0.666140	0.417221	1.517914
H	3.320071	1.351467	-4.773530
H	4.513982	1.647484	-3.503842
H	2.970629	2.506898	-3.474468
H	1.089606	-0.615893	-2.698666
H	0.932923	0.899203	-3.575161
H	1.664695	-0.505913	-4.364803
H	-5.545318	-1.073368	1.056946
H	-5.333411	1.533515	-2.612727
H	-6.541444	0.317878	-3.084743
H	-4.806924	-0.026950	-3.264024
H	-2.558971	-1.445630	4.396605
H	-2.030449	0.073391	3.651054
H	-1.473649	-1.478194	2.993920
H	-1.394554	1.493203	-1.677905

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	N10	1.678236
S1	N8	1.642497
S1	O3	1.444055
S1	O2	1.434853
O4	C16	1.220655
O5	C23	1.207187
O6	C28	1.418723
O6	C25	1.320702
O7	C29	1.421434
O7	C26	1.319020
N8	C14	1.403798
N8	H30	1.017851
N9	C21	1.447401
N9	C22	1.444890
N9	C16	1.354398
N10	C23	1.362759
N10	H35	1.023949
N11	C23	1.390489
N11	C24	1.375406
N11	H49	1.008576
N12	C25	1.324751
N12	C24	1.321916
N13	C26	1.329036
N13	C24	1.323135
C14	C15	1.402487
C14	C17	1.392094
C15	C16	1.497059
C15	C18	1.391495
C17	C19	1.384046
C17	H31	1.080034
C18	C20	1.383661
C18	H32	1.082862
C19	C20	1.386083
C19	H33	1.081920
C20	H34	1.081393
C21	H38	1.093093
C21	H36	1.090076
C21	H37	1.085665
C22	H40	1.092463
C22	H41	1.092239
C22	H39	1.084835
C25	C27	1.390517
C26	C27	1.385167
C27	H42	1.078998
C28	H45	1.090388
C28	H43	1.090262
C28	H44	1.086626
C29	H48	1.090758
C29	H47	1.090654
C29	H46	1.086297

Total SCF energy

	Value	Units
Total Energy	-1799.99568213	Eh
Nuclear Repulsion	3213.07630289	Eh
Electronic Energy	-5013.07198503	Eh
One Electron Energy	-8854.07920912	Eh
Two Electron Energy	3841.00722410	Eh
Potential Energy	-3593.43557940	Eh
Kinetic Energy	1793.43989726	Eh
Virial Ratio	2.00365542
Dispersion correction	-0.028968197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90679	1.52168	-2.38511
y	-6.86061	5.26095	-1.59966
z	-18.15761	16.17752	-1.98009
μ [Debye]			8.86661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99568213	Eh
Final Single Point Energy	-1800.02465033
Nuclear Repulsion	3213.07630289	Eh
Dispersion correction	-0.028968197	Eh

Report data

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