sulfosulfuron_CONF255_water

Title:	sulfosulfuron_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425695
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_CONF255_water
S	-0.561384	-0.779414	-2.294224
S	-1.423923	1.857757	0.007912
O	-1.031563	-0.369799	-3.613090
O	0.571996	-0.076049	-1.699236
O	-2.255953	2.660401	0.877885
O	-1.019826	2.388582	-1.277214
O	-0.980852	0.205054	2.374988
O	3.946349	2.113675	-1.014617
O	5.450360	-1.630897	1.274669
N	-3.403528	-0.081673	0.336678
N	-2.858642	-1.610850	-1.201537
N	-0.002774	1.475417	0.772936
N	1.235481	-0.045915	2.024055
N	2.588022	1.074298	0.504863
N	3.337060	-0.843090	1.657427
C	-2.223184	0.329400	-0.250819
C	-1.938172	-0.653554	-1.177179
C	-3.751186	-1.266345	-0.279631
C	-0.195348	-2.526375	-2.295881
C	-4.151634	0.437442	1.357117
C	-4.919371	-1.939414	0.107458
C	0.323261	-3.011122	-0.957744
C	-5.280093	-0.211667	1.737278
C	-5.679480	-1.410704	1.106905
C	0.020672	0.530965	1.767058
C	2.438501	0.073806	1.352721
C	3.752265	1.148818	-0.132626
C	4.500877	-0.744614	1.028088
C	4.779778	0.251257	0.099973
C	2.880768	3.020372	-1.294072
C	5.181638	-2.707223	2.170319
H	-1.093675	-3.051123	-2.618300
H	0.555264	-2.631973	-3.083887
H	-3.815377	1.346874	1.821298
H	-5.177569	-2.860927	-0.393960
H	-0.408044	-2.886434	-0.160289
H	1.241604	-2.503048	-0.670399
H	0.542218	-4.074652	-1.037538
H	-5.864506	0.206828	2.542927
H	-6.583569	-1.908945	1.427021
H	1.206780	-0.775606	2.725292
H	5.728324	0.313891	-0.413098
H	3.266383	3.703539	-2.045447
H	2.591595	3.588290	-0.410486
H	2.010492	2.503424	-1.697747
H	4.363001	-3.331570	1.813306
H	4.954384	-2.351204	3.174456
H	6.093302	-3.297542	2.198958
H	0.877886	1.651345	0.265028

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	1.784897
S1	C17	1.777407
S1	O4	1.460576
S1	O3	1.458856
S2	C16	1.744028
S2	N12	1.658647
S2	O6	1.447970
S2	O5	1.446846
O7	C25	1.216079
O8	C30	1.426765
O8	C27	1.321562
O9	C31	1.425790
O9	C28	1.322051
N10	C16	1.381067
N10	C18	1.379910
N10	C20	1.367640
N11	C18	1.328619
N11	C17	1.328260
N12	C25	1.371429
N12	H49	1.031738
N13	C26	1.382852
N13	C25	1.369160
N13	H41	1.012426
N14	C27	1.329439
N14	C26	1.319926
N15	C28	1.326739
N15	C26	1.319452
C16	C17	1.380425
C18	C21	1.402682
C19	C22	1.514776
C19	H33	1.093400
C19	H32	1.089177
C20	C23	1.356202
C20	H34	1.074988
C21	C24	1.362422
C21	H35	1.080404
C22	H36	1.089169
C22	H38	1.088763
C22	H37	1.088145
C23	C24	1.412292
C23	H39	1.079698
C24	H40	1.080785
C27	C29	1.384016
C28	C29	1.389583
C29	H42	1.080233
C30	H45	1.089756
C30	H44	1.089438
C30	H43	1.086269
C31	H46	1.089694
C31	H47	1.089351
C31	H48	1.086475

Solvation input


CPCM Dielectric	-0.05976245Eh
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	-2272.21574352	Eh
Nuclear Repulsion	3874.71369326	Eh
Electronic Energy	-6146.92943678	Eh
One Electron Energy	-10828.10237647	Eh
Two Electron Energy	4681.17293969	Eh
Potential Energy	-4536.75914420	Eh
Kinetic Energy	2264.54340068	Eh
Virial Ratio	2.00338803
Dispersion correction	-0.031546690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57835	-10.34924	0.22911
y	-15.23006	11.85342	-3.37664
z	3.61375	-1.13111	2.48264
μ [Debye]			10.66880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21574352	Eh
Final Single Point Energy	-2272.24729021
CPCM Dielectric	-0.05976245	Eh
Nuclear Repulsion	3874.71369326	Eh
Dispersion correction	-0.031546690	Eh

Report data

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