rimsulfuron_CONF14_water

Title:	rimsulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428679
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF14_water
S	-3.804949	1.889805	-1.259020
S	-0.352738	1.410281	-0.799239
O	-5.194301	2.094691	-0.852250
O	-2.995585	3.071139	-1.535104
O	-0.802708	1.381091	-2.172177
O	0.235274	2.614481	-0.248774
O	-0.591610	-1.446919	-1.229129
O	5.226308	-3.789468	1.397248
O	4.641825	0.815878	1.365476
N	-1.158991	0.339964	1.410443
N	0.788518	0.233989	-0.584768
N	1.426389	-1.990154	-0.370829
N	3.318196	-2.895383	0.510113
N	3.026776	-0.554296	0.507559
C	-3.030695	0.998404	0.093649
C	-3.820359	0.765917	-2.648062
C	-1.665849	0.864581	0.319375
C	-3.883842	0.488940	1.066098
C	-4.402102	-0.586663	-2.292843
C	-3.353219	-0.100493	2.197767
C	-1.978051	-0.133920	2.338714
C	0.470704	-1.089359	-0.762498
C	2.646418	-1.791891	0.243566
C	4.496422	-2.729448	1.096002
C	4.212733	-0.403241	1.089317
C	5.016749	-1.480758	1.415824
C	4.724331	-5.088856	1.090992
C	3.820238	1.930841	1.023288
H	-2.804208	0.686093	-3.021346
H	-4.422177	1.285663	-3.397562
H	-4.955758	0.554336	0.948081
H	-4.474370	-1.175407	-3.205958
H	-5.401684	-0.513156	-1.868615
H	-3.761202	-1.135585	-1.603827
H	-3.996181	-0.511273	2.961686
H	1.650338	0.447342	-0.061246
H	-1.516963	-0.556546	3.220965
H	1.175209	-2.957164	-0.529741
H	5.980612	-1.359919	1.887613
H	4.567205	-5.218430	0.020904
H	3.795555	-5.297044	1.620801
H	5.489561	-5.783354	1.425865
H	2.873947	1.914449	1.564725
H	3.636020	1.981613	-0.049998
H	4.379777	2.811515	1.324903

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	C15	1.795488
S1	C16	1.786841
S1	O3	1.462101
S1	O4	1.458370
S2	C17	1.809239
S2	N11	1.652914
S2	O6	1.448747
S2	O5	1.445090
O7	C22	1.214127
O8	C27	1.426248
O8	C24	1.321789
O9	C28	1.426618
O9	C25	1.321603
N10	C21	1.325561
N10	C17	1.312462
N11	C22	1.372532
N11	H36	1.030693
N12	C23	1.380312
N12	C22	1.370463
N12	H38	1.011658
N13	C24	1.326279
N13	C23	1.319101
N14	C25	1.329569
N14	C23	1.321365
C15	C18	1.390349
C15	C17	1.389844
C16	C19	1.514621
C16	H30	1.092736
C16	H29	1.085484
C18	C20	1.381907
C18	H31	1.080374
C19	H34	1.089409
C19	H32	1.088862
C19	H33	1.088364
C20	C21	1.382776
C20	H35	1.079682
C21	H37	1.081472
C24	C26	1.390055
C25	C26	1.383507
C26	H39	1.079916
C27	H41	1.089341
C27	H40	1.089296
C27	H42	1.086298
C28	H43	1.090362
C28	H44	1.090164
C28	H45	1.086113

Solvation input


CPCM Dielectric	-0.06044215Eh
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	-2140.62760244	Eh
Nuclear Repulsion	3246.69526766	Eh
Electronic Energy	-5387.32287010	Eh
One Electron Energy	-9396.95226854	Eh
Two Electron Energy	4009.62939845	Eh
Potential Energy	-4274.14236883	Eh
Kinetic Energy	2133.51476639	Eh
Virial Ratio	2.00333386
Dispersion correction	-0.026175218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50526	-0.33713	1.16813
y	-13.89503	9.44639	-4.44864
z	1.96672	0.43133	2.39805
μ [Debye]			13.18446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.62760244	Eh
Final Single Point Energy	-2140.65377766
CPCM Dielectric	-0.06044215	Eh
Nuclear Repulsion	3246.69526766	Eh
Dispersion correction	-0.026175218	Eh

Report data

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