cyclosulfamuron_CONF61_water

Title:	cyclosulfamuron_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428097
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_water
S	-0.832911	2.086334	-0.966636
O	-2.776857	-0.783374	0.618040
O	-0.822957	3.253309	-0.113581
O	-0.438502	2.178870	-2.351901
O	-0.052040	-0.719510	-1.566049
O	2.765378	2.335787	3.142137
O	5.225944	-1.563321	2.613365
N	-2.339829	1.444378	-0.906641
N	0.184085	1.041585	-0.154229
N	1.540137	-0.834624	0.028248
N	2.131201	0.779403	1.591575
N	3.374935	-1.207899	1.318975
C	-2.377008	-2.837500	-0.457046
C	-2.956009	-3.728472	0.625381
C	-1.525200	-3.363714	0.670399
C	-2.744101	-1.408925	-0.431630
C	-3.093123	-0.751320	-1.718643
C	-2.863349	0.616571	-1.929474
C	-3.674590	-1.496118	-2.742655
C	-3.191050	1.196706	-3.146154
C	-4.006466	-0.913847	-3.954703
C	-3.751121	0.433023	-4.158652
C	0.515828	-0.196836	-0.628769
C	2.381814	-0.388974	1.026497
C	2.967863	1.172824	2.547153
C	4.200489	-0.800836	2.273275
C	4.049053	0.406475	2.944713
C	1.664445	3.142570	2.727898
C	5.435155	-2.793831	1.923836
H	-2.224822	-3.290416	-1.426086
H	-3.630116	-3.263573	1.332884
H	-3.232218	-4.729130	0.322124
H	-0.792817	-4.111773	0.399379
H	-1.195391	-2.650002	1.413952
H	-3.886201	-2.546017	-2.591284
H	-3.029962	2.254847	-3.296868
H	-2.606499	1.164349	0.034622
H	-4.463254	-1.509380	-4.732895
H	-4.006160	0.900337	-5.099997
H	1.772027	-1.742713	-0.351878
H	4.730427	0.727070	3.718880
H	0.712263	2.633555	2.876916
H	1.762935	3.451817	1.687080
H	1.694011	4.025660	3.359682
H	4.603360	-3.482626	2.066005
H	6.332932	-3.223512	2.359158
H	5.595361	-2.636130	0.857830
H	0.723398	1.406358	0.643547

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	1.669068
S1	N8	1.639057
S1	O3	1.445556
S1	O4	1.443288
O2	C16	1.222372
O5	C23	1.214148
O6	C28	1.426375
O6	C25	1.321926
O7	C29	1.425964
O7	C26	1.322347
N8	C18	1.416166
N8	H37	1.017598
N9	C23	1.367087
N9	H48	1.029740
N10	C24	1.379683
N10	C23	1.373919
N10	H40	1.011382
N11	C25	1.329629
N11	C24	1.321826
N12	C26	1.325869
N12	C24	1.320027
C13	C14	1.516813
C13	C15	1.507850
C13	C16	1.475205
C13	H30	1.080431
C14	C15	1.477257
C14	H31	1.082179
C14	H32	1.081468
C15	H34	1.082141
C15	H33	1.081401
C16	C17	1.486830
C17	C18	1.402987
C17	C19	1.393352
C18	C20	1.387175
C19	C21	1.385006
C19	H35	1.081656
C20	C22	1.386378
C20	H36	1.080891
C21	C22	1.385949
C21	H38	1.081156
C22	H39	1.081461
C25	C27	1.383588
C26	C27	1.389734
C27	H41	1.079994
C28	H43	1.090246
C28	H42	1.089933
C28	H44	1.086220
C29	H47	1.089451
C29	H45	1.089281
C29	H46	1.086340

Solvation input


CPCM Dielectric	-0.04836073Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.72981097	Eh
Nuclear Repulsion	3125.09041489	Eh
Electronic Energy	-4907.82022586	Eh
One Electron Energy	-8656.33885457	Eh
Two Electron Energy	3748.51862871	Eh
Potential Energy	-3558.87362562	Eh
Kinetic Energy	1776.14381465	Eh
Virial Ratio	2.00370803
Dispersion correction	-0.026965295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76395	1.46442	0.70047
y	-15.65476	12.80982	-2.84494
z	4.13946	-3.29957	0.83990
μ [Debye]			7.74718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72981097	Eh
Final Single Point Energy	-1782.75677627
CPCM Dielectric	-0.04836073	Eh
Nuclear Repulsion	3125.09041489	Eh
Dispersion correction	-0.026965295	Eh

Report data

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