cyclosulfamuron_CONF75_gas

Title:	cyclosulfamuron_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428189
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_CONF75_gas
S	-0.902321	2.102669	-0.906056
O	-2.863061	-0.874892	0.574537
O	-0.965330	3.199150	0.027778
O	-0.493622	2.282511	-2.271618
O	-0.082871	-0.777344	-1.458203
O	2.795678	2.471057	3.103269
O	5.230054	-1.461561	2.692528
N	-2.366930	1.351647	-0.899183
N	0.148503	1.051317	-0.119607
N	1.566452	-0.777529	0.078715
N	2.162175	0.879442	1.595485
N	3.394548	-1.121873	1.383005
C	-2.472534	-2.927480	-0.504047
C	-3.268568	-3.840499	0.406782
C	-1.854206	-3.533162	0.722705
C	-2.807398	-1.481721	-0.479735
C	-3.089942	-0.813871	-1.775180
C	-2.832420	0.552028	-1.962316
C	-3.625658	-1.546712	-2.831301
C	-3.082543	1.138725	-3.195507
C	-3.883769	-0.958128	-4.055411
C	-3.595017	0.385381	-4.237011
C	0.490132	-0.189053	-0.574759
C	2.404172	-0.307068	1.061576
C	2.996133	1.293514	2.543695
C	4.216759	-0.695474	2.329649
C	4.071731	0.530966	2.968532
C	1.698420	3.262414	2.666530
C	5.410402	-2.703942	2.031962
H	-2.161267	-3.333902	-1.456568
H	-4.036495	-3.378631	1.013260
H	-3.523748	-4.819126	0.022732
H	-1.110216	-4.300923	0.558605
H	-1.651574	-2.867661	1.550767
H	-3.857278	-2.594142	-2.688943
H	-2.887596	2.191783	-3.333601
H	-2.627114	0.999104	0.019199
H	-4.305647	-1.542830	-4.861310
H	-3.786213	0.858678	-5.190781
H	1.799904	-1.694883	-0.269843
H	4.750456	0.866551	3.737232
H	0.743372	2.760189	2.824975
H	1.783165	3.534253	1.613635
H	1.730210	4.165238	3.269746
H	6.284000	-3.156626	2.493357
H	5.590969	-2.571209	0.964725
H	4.549684	-3.360699	2.159838
H	0.704758	1.445966	0.645197

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	1.681688
S1	N8	1.645953
S1	O3	1.441626
S1	O4	1.436711
O2	C16	1.217715
O5	C23	1.206189
O6	C28	1.421605
O6	C25	1.319058
O7	C29	1.418585
O7	C26	1.321112
N8	C18	1.409370
N8	H37	1.017550
N9	C23	1.364695
N9	H48	1.024740
N10	C23	1.389891
N10	C24	1.374454
N10	H40	1.008727
N11	C25	1.328926
N11	C24	1.323415
N12	C26	1.324380
N12	C24	1.322145
C13	C14	1.515547
C13	C15	1.501366
C13	C16	1.484232
C13	H30	1.081371
C14	C15	1.481446
C14	H31	1.082058
C14	H32	1.081814
C15	H33	1.081622
C15	H34	1.081498
C16	C17	1.484598
C17	C18	1.402504
C17	C19	1.392637
C18	C20	1.388357
C19	C21	1.382569
C19	H35	1.082138
C20	C22	1.383795
C20	H36	1.079817
C21	C22	1.386136
C21	H38	1.081356
C22	H39	1.081778
C25	C27	1.385235
C26	C27	1.390453
C27	H41	1.078974
C28	H43	1.090718
C28	H42	1.090620
C28	H44	1.086265
C29	H46	1.090512
C29	H47	1.090191
C29	H45	1.086730

Total SCF energy

	Value	Units
Total Energy	-1782.70530360	Eh
Nuclear Repulsion	3110.67963248	Eh
Electronic Energy	-4893.38493609	Eh
One Electron Energy	-8626.24504493	Eh
Two Electron Energy	3732.86010885	Eh
Potential Energy	-3558.91377121	Eh
Kinetic Energy	1776.20846761	Eh
Virial Ratio	2.00365770
Dispersion correction	-0.026443605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13708	1.86726	0.73018
y	-15.95999	14.10751	-1.85248
z	3.52745	-3.01907	0.50838
μ [Debye]			5.22356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7053036	Eh
Final Single Point Energy	-1782.73174721
Nuclear Repulsion	3110.67963248	Eh
Dispersion correction	-0.026443605	Eh

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