orthosulfamuron_CONF419_gas

Title:	orthosulfamuron_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425904
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_CONF419_gas
S	0.381114	-2.253431	0.859664
O	1.082518	-2.255046	2.113199
O	-0.649341	-3.212420	0.548227
O	1.538675	-0.836893	-2.671625
O	1.299941	0.636341	0.880470
O	-4.836210	-0.635157	0.281653
O	-4.595053	3.980315	0.735196
N	1.483039	-2.295356	-0.351420
N	2.530657	1.143819	-2.268908
N	-0.450631	-0.802109	0.672526
N	-0.783140	1.493412	0.777770
N	-2.813826	0.390986	0.531644
N	-2.683969	2.736746	0.756137
C	2.819404	-1.861300	-0.248002
C	3.299504	-0.858805	-1.099267
C	2.375837	-0.185534	-2.059544
C	3.687524	-2.489783	0.635878
C	4.660445	-0.568340	-1.098052
C	5.027832	-2.147636	0.658774
C	5.525475	-1.201768	-0.224239
C	1.743469	1.766863	-3.309930
C	3.128482	2.069027	-1.330311
C	0.114106	0.431160	0.788733
C	-2.154191	1.527511	0.685240
C	-4.137203	0.471784	0.440205
C	-4.003908	2.800810	0.666825
C	-4.811119	1.680645	0.502888
C	-4.148802	-1.877682	0.206694
C	-3.787837	5.133047	0.913017
H	1.084413	-2.171362	-1.280557
H	3.315470	-3.263426	1.290546
H	5.048006	0.164089	-1.794717
H	5.691690	-2.648471	1.350644
H	6.580105	-0.962729	-0.235923
H	-1.469066	-0.855446	0.580014
H	1.563317	1.073590	-4.125686
H	2.287186	2.628902	-3.697087
H	0.775854	2.113115	-2.934904
H	2.384004	2.805532	-1.019470
H	3.473696	1.567264	-0.434269
H	3.964458	2.605143	-1.785420
H	-5.885533	1.747765	0.430131
H	-3.453134	-1.909688	-0.632613
H	-4.918724	-2.629554	0.059078
H	-3.604818	-2.100568	1.125354
H	-3.216319	5.088451	1.840442
H	-4.478611	5.970961	0.953002
H	-3.094043	5.273583	0.083651
H	-0.346924	2.396186	0.886347

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	1.683198
S1	N8	1.637901
S1	O3	1.441697
S1	O2	1.436426
O4	C16	1.224644
O5	C23	1.206946
O6	C28	1.421976
O6	C25	1.318737
O7	C29	1.418453
O7	C26	1.321120
N8	C14	1.408890
N8	H30	1.018613
N9	C22	1.447193
N9	C21	1.446228
N9	C16	1.354615
N10	C23	1.361391
N10	H35	1.024018
N11	C23	1.390521
N11	C24	1.374593
N11	H49	1.008501
N12	C25	1.328991
N12	C24	1.323027
N13	C26	1.324507
N13	C24	1.322097
C14	C15	1.400052
C14	C17	1.389197
C15	C16	1.492845
C15	C18	1.391593
C17	C19	1.383479
C17	H31	1.079601
C18	C20	1.383133
C18	H32	1.082589
C19	C20	1.386372
C19	H33	1.081770
C20	H34	1.081444
C21	H38	1.093990
C21	H37	1.090243
C21	H36	1.085606
C22	H41	1.092429
C22	H39	1.092387
C22	H40	1.083434
C25	C27	1.385437
C26	C27	1.390408
C27	H42	1.078964
C28	H45	1.090657
C28	H43	1.090603
C28	H44	1.086224
C29	H48	1.090389
C29	H46	1.090293
C29	H47	1.086677

Total SCF energy

	Value	Units
Total Energy	-1799.99350965	Eh
Nuclear Repulsion	3177.45646976	Eh
Electronic Energy	-4977.44997941	Eh
One Electron Energy	-8783.50366419	Eh
Two Electron Energy	3806.05368478	Eh
Potential Energy	-3593.44090901	Eh
Kinetic Energy	1793.44739936	Eh
Virial Ratio	2.00365002
Dispersion correction	-0.028016749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51930	-5.77474	-0.25544
y	15.83607	-13.41794	2.41812
z	-8.91531	8.39209	-0.52322
μ [Debye]			6.32205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99350965	Eh
Final Single Point Energy	-1800.0215264
Nuclear Repulsion	3177.45646976	Eh
Dispersion correction	-0.028016749	Eh

Report data

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