rimsulfuron_CONF15_water

Title:	rimsulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428678
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_CONF15_water
S	-4.171463	0.371870	-1.459556
S	-0.919398	-0.906351	-1.054120
O	-3.990954	-0.966389	-2.011125
O	-5.517949	0.765165	-1.046063
O	-0.964184	-2.334257	-0.814309
O	-1.225989	-0.377967	-2.363249
O	0.163205	1.770844	-0.820147
O	3.699284	-3.096005	0.935834
O	6.244708	0.639077	1.996312
N	-1.300962	-0.120226	1.376946
N	0.612740	-0.444350	-0.635087
N	2.158445	1.153848	0.040021
N	2.904541	-0.999321	0.492764
N	4.196392	0.904186	1.016716
C	-3.160579	0.492029	0.020589
C	-3.579911	1.630153	-2.584256
C	-1.912351	-0.086550	0.216080
C	-3.742686	1.119525	1.116338
C	-3.425605	2.980065	-1.914755
C	-3.081273	1.125023	2.329724
C	-1.867981	0.467917	2.420868
C	0.927071	0.883979	-0.497233
C	3.125107	0.302976	0.536119
C	3.866947	-1.785261	0.966245
C	5.143532	0.107881	1.493551
C	5.042496	-1.278438	1.491179
C	2.490502	-3.625731	0.394419
C	6.376407	2.058951	2.034137
H	-4.337919	1.649205	-3.370883
H	-2.647736	1.280460	-3.015746
H	-4.707991	1.596560	1.029916
H	-4.340833	3.313043	-1.428646
H	-3.174950	3.711842	-2.681109
H	-2.614759	2.980917	-1.187512
H	-3.509557	1.613783	3.191968
H	1.258924	-1.130719	-0.218526
H	-1.331642	0.412476	3.358332
H	2.372097	2.139751	0.115827
H	5.825621	-1.915867	1.874152
H	1.621867	-3.323880	0.980381
H	2.591982	-4.705615	0.451172
H	2.355897	-3.339901	-0.648975
H	6.366717	2.491955	1.034544
H	7.340666	2.249811	2.496485
H	5.593757	2.520284	2.635321

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	1.796428
S1	C16	1.788340
S1	O4	1.462423
S1	O3	1.458681
S2	C17	1.808712
S2	N11	1.654231
S2	O5	1.448596
S2	O6	1.444648
O7	C22	1.214205
O8	C27	1.426497
O8	C24	1.321774
O9	C28	1.426470
O9	C25	1.321940
N10	C21	1.325593
N10	C17	1.312456
N11	C22	1.371957
N11	H36	1.030621
N12	C23	1.380048
N12	C22	1.370311
N12	H38	1.011632
N13	C24	1.329703
N13	C23	1.321555
N14	C25	1.326102
N14	C23	1.319120
C15	C18	1.390419
C15	C17	1.389620
C16	C19	1.514696
C16	H29	1.092575
C16	H30	1.085089
C18	C20	1.381956
C18	H31	1.080206
C19	H34	1.089199
C19	H33	1.088864
C19	H32	1.088494
C20	C21	1.382813
C20	H35	1.079712
C21	H37	1.081468
C24	C26	1.383597
C25	C26	1.389998
C26	H39	1.079939
C27	H40	1.090409
C27	H42	1.090178
C27	H41	1.086125
C28	H45	1.089400
C28	H43	1.089391
C28	H44	1.086273

Solvation input


CPCM Dielectric	-0.05992584Eh
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	-2140.62709862	Eh
Nuclear Repulsion	3248.06377510	Eh
Electronic Energy	-5388.69087372	Eh
One Electron Energy	-9399.67430104	Eh
Two Electron Energy	4010.98342731	Eh
Potential Energy	-4274.13947443	Eh
Kinetic Energy	2133.51237581	Eh
Virial Ratio	2.00333475
Dispersion correction	-0.026239847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75566	-4.81356	2.94210
y	10.92193	-8.12117	2.80076
z	4.85464	-1.61515	3.23948
μ [Debye]			13.20622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.62709862	Eh
Final Single Point Energy	-2140.65333847
CPCM Dielectric	-0.05992584	Eh
Nuclear Repulsion	3248.0637751	Eh
Dispersion correction	-0.026239847	Eh

Report data

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