cyclosulfamuron_CONF61_gas

Title:	cyclosulfamuron_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428199
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_CONF61_gas
S	-0.886203	2.128150	-0.874079
O	-2.760734	-0.902077	0.640688
O	-0.916949	3.216109	0.071364
O	-0.539491	2.323335	-2.254454
O	-0.080640	-0.745573	-1.475520
O	2.915248	2.456165	3.041674
O	5.236912	-1.546164	2.652570
N	-2.341733	1.363540	-0.811178
N	0.203864	1.079143	-0.141779
N	1.593265	-0.772449	0.035060
N	2.236169	0.874368	1.543638
N	3.410692	-1.162477	1.341982
C	-2.387398	-2.917931	-0.513340
C	-3.112677	-3.872302	0.413847
C	-1.689152	-3.542957	0.659539
C	-2.746477	-1.480051	-0.430736
C	-3.103995	-0.784856	-1.693116
C	-2.859491	0.585069	-1.865322
C	-3.697806	-1.497299	-2.731924
C	-3.175364	1.195519	-3.071602
C	-4.024487	-0.884345	-3.927290
C	-3.744811	0.462572	-4.097943
C	0.516317	-0.166656	-0.601702
C	2.443750	-0.321600	1.016247
C	3.082589	1.270545	2.488431
C	4.246177	-0.753408	2.284698
C	4.137342	0.480860	2.915744
C	1.836346	3.272689	2.605312
C	5.373256	-2.803300	2.009708
H	-2.121634	-3.291045	-1.492938
H	-3.854782	-3.444205	1.074775
H	-3.368676	-4.845507	0.016763
H	-0.940205	-4.289897	0.433115
H	-1.454024	-2.895799	1.493576
H	-3.919918	-2.547915	-2.597688
H	-2.987865	2.251150	-3.199797
H	-2.562892	1.001719	0.113250
H	-4.492448	-1.452555	-4.719454
H	-3.987966	0.954567	-5.030156
H	1.802636	-1.696155	-0.312014
H	4.826241	0.801480	3.681750
H	0.869310	2.799343	2.779081
H	1.918434	3.529315	1.548456
H	1.899097	4.181529	3.196948
H	4.500520	-3.436964	2.169769
H	6.246281	-3.268752	2.459269
H	5.531516	-2.694191	0.936452
H	0.779665	1.465478	0.612845

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	1.680751
S1	N8	1.645343
S1	O3	1.441687
S1	O4	1.436573
O2	C16	1.217459
O5	C23	1.206259
O6	C28	1.421673
O6	C25	1.319006
O7	C29	1.418539
O7	C26	1.321116
N8	C18	1.409010
N8	H37	1.017051
N9	C23	1.364247
N9	H48	1.024821
N10	C23	1.390060
N10	C24	1.374524
N10	H40	1.008727
N11	C25	1.328916
N11	C24	1.323469
N12	C26	1.324419
N12	C24	1.322178
C13	C14	1.515430
C13	C15	1.501283
C13	C16	1.484338
C13	H30	1.081414
C14	C15	1.481640
C14	H31	1.082041
C14	H32	1.081822
C15	H33	1.081716
C15	H34	1.081534
C16	C17	1.484829
C17	C18	1.402188
C17	C19	1.392591
C18	C20	1.388357
C19	C21	1.382510
C19	H35	1.082195
C20	C22	1.383784
C20	H36	1.079790
C21	C22	1.386191
C21	H38	1.081376
C22	H39	1.081760
C25	C27	1.385172
C26	C27	1.390497
C27	H41	1.078955
C28	H43	1.090660
C28	H42	1.090601
C28	H44	1.086260
C29	H47	1.090335
C29	H45	1.090329
C29	H46	1.086703

Total SCF energy

	Value	Units
Total Energy	-1782.70527585	Eh
Nuclear Repulsion	3113.18113390	Eh
Electronic Energy	-4895.88640975	Eh
One Electron Energy	-8631.22837225	Eh
Two Electron Energy	3735.34196250	Eh
Potential Energy	-3558.91352489	Eh
Kinetic Energy	1776.20824904	Eh
Virial Ratio	2.00365781
Dispersion correction	-0.026563729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97262	1.70014	0.72752
y	-16.08057	14.23099	-1.84958
z	3.42566	-2.93390	0.49176
μ [Debye]			5.20421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70527585	Eh
Final Single Point Energy	-1782.73183957
Nuclear Repulsion	3113.1811339	Eh
Dispersion correction	-0.026563729	Eh

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