cyclosulfamuron_CONF119_gas

Title:	cyclosulfamuron_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428240
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_CONF119_gas
S	-0.835112	1.321577	-1.723307
O	-3.552116	-1.584233	-1.832519
O	-0.850657	2.680702	-1.233822
O	-0.719244	1.031090	-3.123693
O	0.115586	-1.529756	-1.445749
O	3.510267	3.146903	1.049164
O	6.062130	-0.677695	1.697743
N	-2.158884	0.494596	-1.216615
N	0.434222	0.651662	-0.865581
N	1.997277	-0.980930	-0.326340
N	2.730222	1.114466	0.363989
N	4.024797	-0.832049	0.686783
C	-4.993032	-2.687227	-0.368089
C	-4.737576	-4.094551	-0.868043
C	-5.784613	-3.268836	-1.509248
C	-3.963186	-1.664007	-0.685592
C	-3.449841	-0.772087	0.384089
C	-2.562264	0.293853	0.094449
C	-3.822178	-0.978022	1.715223
C	-2.136448	1.126056	1.132356
C	-3.370048	-0.173709	2.739814
C	-2.532792	0.888156	2.433241
C	0.784329	-0.671095	-0.933597
C	2.950424	-0.187633	0.264324
C	3.683330	1.843310	0.934884
C	4.963302	-0.092610	1.256951
C	4.855246	1.284896	1.416585
C	2.319005	3.729101	0.539737
C	6.196057	-2.080510	1.531501
H	-5.518889	-2.607466	0.571321
H	-3.815859	-4.257513	-1.410379
H	-5.029669	-4.905622	-0.214728
H	-6.822010	-3.497341	-1.305345
H	-5.588303	-2.874308	-2.496436
H	-4.472842	-1.802439	1.965573
H	-1.511792	1.980354	0.923572
H	-2.466320	-0.244201	-1.860439
H	-3.673124	-0.365223	3.759456
H	-2.184208	1.548897	3.216145
H	2.232709	-1.961075	-0.368165
H	5.629902	1.876219	1.879327
H	2.216705	3.579328	-0.535533
H	2.401837	4.792798	0.743147
H	1.429379	3.339737	1.036089
H	6.174059	-2.366880	0.480014
H	5.413079	-2.626929	2.057389
H	7.163408	-2.334261	1.956326
H	1.095002	1.294004	-0.417908

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	1.672031
S1	N8	1.641038
S1	O3	1.444665
S1	O4	1.434883
O2	C16	1.220977
O5	C23	1.202836
O6	C28	1.420414
O6	C25	1.319987
O7	C29	1.418965
O7	C26	1.320623
N8	C18	1.386327
N8	H37	1.027058
N9	C23	1.369995
N9	H48	1.024522
N10	C23	1.391403
N10	C24	1.373570
N10	H40	1.008891
N11	C25	1.328740
N11	C24	1.324343
N12	C26	1.323878
N12	C24	1.322127
C13	C14	1.515181
C13	C15	1.505694
C13	C16	1.486059
C13	H30	1.079527
C14	C15	1.479607
C14	H31	1.081780
C14	H32	1.081654
C15	H33	1.081658
C15	H34	1.081078
C16	C17	1.484339
C17	C18	1.417008
C17	C19	1.397484
C18	C20	1.396829
C19	C21	1.378814
C19	H35	1.079677
C20	C22	1.380575
C20	H36	1.078708
C21	C22	1.386558
C21	H38	1.080834
C22	H39	1.082141
C25	C27	1.384648
C26	C27	1.390928
C27	H41	1.078835
C28	H44	1.090598
C28	H42	1.090460
C28	H43	1.086134
C29	H46	1.090040
C29	H45	1.090008
C29	H47	1.086570

Total SCF energy

	Value	Units
Total Energy	-1782.70815732	Eh
Nuclear Repulsion	3053.59571591	Eh
Electronic Energy	-4836.30387323	Eh
One Electron Energy	-8511.59952586	Eh
Two Electron Energy	3675.29565263	Eh
Potential Energy	-3558.91468937	Eh
Kinetic Energy	1776.20653205	Eh
Virial Ratio	2.00366040
Dispersion correction	-0.024594035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.65841	7.26233	0.60393
y	-10.54751	9.67355	-0.87396
z	10.24096	-7.74693	2.49403
μ [Debye]			6.89043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70815732	Eh
Final Single Point Energy	-1782.73275136
Nuclear Repulsion	3053.59571591	Eh
Dispersion correction	-0.024594035	Eh

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