sulfosulfuron_CONF252_water

Title:	sulfosulfuron_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425698
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF252_water
S	-0.727081	-2.387506	1.279551
S	-0.884290	-0.452181	-1.808984
O	0.544662	-1.814080	0.847754
O	-0.987250	-2.502016	2.710040
O	-1.518559	0.224138	-2.919947
O	-0.241230	-1.729410	-2.028952
O	-1.088541	2.195900	-0.631731
O	5.165575	3.245009	1.803786
O	4.511989	-0.648418	-0.636549
N	-3.314330	-0.021160	-0.522649
N	-3.169503	-1.305928	1.303498
N	0.310815	0.500177	-1.173146
N	1.067355	2.347922	0.016858
N	3.108621	2.799456	0.908740
N	2.779447	0.812581	-0.322347
C	-2.068161	-0.617275	-0.538443
C	-2.040075	-1.388063	0.610424
C	-3.946775	-0.475769	0.616618
C	-0.952313	-3.987303	0.522754
C	-3.915655	0.881398	-1.357325
C	-5.245505	-0.038834	0.919200
C	0.099066	-4.956044	1.034196
C	-5.169309	1.308490	-1.067182
C	-5.851810	0.846203	0.079495
C	0.026843	1.711600	-0.604240
C	2.378719	1.956474	0.203163
C	4.374272	2.452705	1.099987
C	4.052653	0.481198	-0.126933
C	4.923344	1.281135	0.593332
C	4.627345	4.435894	2.373953
C	3.623082	-1.499433	-1.359002
H	-1.963548	-4.311721	0.771409
H	-0.887474	-3.845364	-0.555626
H	-3.372832	1.217557	-2.221555
H	-5.723038	-0.414656	1.812523
H	0.037969	-5.093323	2.112162
H	1.106712	-4.636311	0.774518
H	-0.072112	-5.924132	0.567101
H	-5.635165	2.017081	-1.735928
H	-6.851329	1.200818	0.287653
H	0.819222	3.235836	0.435404
H	5.956477	1.009759	0.754823
H	4.272225	5.125506	1.608691
H	5.448631	4.897237	2.915720
H	3.817699	4.218616	3.070067
H	3.195989	-0.997062	-2.227119
H	2.822607	-1.875586	-0.722515
H	4.229235	-2.335863	-1.696167
H	1.253780	0.103858	-1.045254

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	C19	1.784046
S1	C17	1.780610
S1	O3	1.460341
S1	O4	1.458458
S2	C16	1.744443
S2	N12	1.655159
S2	O5	1.447046
S2	O6	1.446799
O7	C25	1.216299
O8	C30	1.425829
O8	C27	1.322588
O9	C31	1.426997
O9	C28	1.321639
N10	C16	1.381499
N10	C18	1.380067
N10	C20	1.368535
N11	C18	1.328578
N11	C17	1.327669
N12	C25	1.368152
N12	H49	1.030829
N13	C26	1.381165
N13	C25	1.368698
N13	H41	1.012493
N14	C27	1.326154
N14	C26	1.319551
N15	C28	1.330058
N15	C26	1.321073
C16	C17	1.383762
C18	C21	1.403270
C19	C22	1.518364
C19	H32	1.090721
C19	H33	1.089612
C20	C23	1.355817
C20	H34	1.074501
C21	C24	1.362351
C21	H35	1.080419
C22	H37	1.088583
C22	H38	1.088427
C22	H36	1.088388
C23	C24	1.412227
C23	H39	1.079974
C24	H40	1.080796
C27	C29	1.389516
C28	C29	1.384480
C29	H42	1.080319
C30	H45	1.089638
C30	H43	1.089633
C30	H44	1.086674
C31	H46	1.090143
C31	H47	1.089664
C31	H48	1.086608

Solvation input


CPCM Dielectric	-0.05784119Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2272.21830807	Eh
Nuclear Repulsion	3790.22796462	Eh
Electronic Energy	-6062.44627269	Eh
One Electron Energy	-10659.36823670	Eh
Two Electron Energy	4596.92196402	Eh
Potential Energy	-4536.74007166	Eh
Kinetic Energy	2264.52176360	Eh
Virial Ratio	2.00339875
Dispersion correction	-0.029268011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75557	-8.50056	-0.74498
y	-5.43576	6.29131	0.85555
z	4.12789	-4.71516	-0.58727
μ [Debye]			3.24699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21830807	Eh
Final Single Point Energy	-2272.24757608
CPCM Dielectric	-0.05784119	Eh
Nuclear Repulsion	3790.22796462	Eh
Dispersion correction	-0.029268011	Eh

Report data

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