sulfosulfuron_CONF251_water

Title:	sulfosulfuron_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425699
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_CONF251_water
S	-0.725582	1.410092	1.992774
S	-1.248286	-1.776241	0.326247
O	0.507292	0.743707	1.581479
O	-0.747735	2.867548	2.005526
O	-1.975196	-2.823952	-0.356586
O	-0.856187	-1.967889	1.707141
O	-0.838872	-0.803948	-2.385673
O	4.095664	-1.271622	1.461853
O	5.538948	1.460780	-1.999087
N	-3.303355	-0.118543	-0.567529
N	-2.969536	1.771688	0.582889
N	0.171337	-1.467932	-0.469758
N	1.365908	-0.382060	-2.144764
N	2.726866	-0.861891	-0.324710
N	3.449765	0.532196	-2.086210
C	-2.174160	-0.302079	0.204936
C	-2.018742	0.894670	0.880757
C	-3.753365	1.158217	-0.297151
C	-1.244872	0.812475	3.594689
C	-3.929805	-0.915221	-1.486345
C	-4.900104	1.646143	-0.941868
C	-0.178274	1.107337	4.633759
C	-5.034228	-0.444553	-2.116580
C	-5.535571	0.847343	-1.844083
C	0.168950	-0.886594	-1.710364
C	2.566534	-0.235051	-1.475887
C	3.886903	-0.680038	0.298965
C	4.605822	0.696357	-1.456862
C	4.894305	0.105923	-0.232650
C	3.041820	-2.031591	2.052909
C	5.263011	2.128261	-3.228288
H	-2.187835	1.314024	3.817370
H	-1.434611	-0.255700	3.499460
H	-3.523583	-1.892607	-1.672985
H	-5.240735	2.644366	-0.707947
H	0.750373	0.581759	4.419276
H	-0.538881	0.761702	5.601073
H	0.028764	2.172636	4.719870
H	-5.522788	-1.082330	-2.838194
H	-6.419298	1.198578	-2.357665
H	1.319009	0.076252	-3.046290
H	5.836928	0.255540	0.273090
H	2.179680	-1.405851	2.283279
H	3.450081	-2.426137	2.979197
H	2.734001	-2.861622	1.417413
H	5.079433	1.423349	-4.038413
H	6.155270	2.705945	-3.453429
H	4.413527	2.804626	-3.137157
H	1.045365	-1.433005	0.077272

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	1.786880
S1	C17	1.781714
S1	O3	1.460552
S1	O4	1.457680
S2	C16	1.745025
S2	N12	1.656505
S2	O6	1.448219
S2	O5	1.446498
O7	C25	1.215968
O8	C30	1.427406
O8	C27	1.321310
O9	C31	1.425695
O9	C28	1.322526
N10	C18	1.380482
N10	C16	1.380387
N10	C20	1.367976
N11	C18	1.328610
N11	C17	1.327364
N12	C25	1.370059
N12	H49	1.031691
N13	C26	1.382212
N13	C25	1.369659
N13	H41	1.012422
N14	C27	1.329559
N14	C26	1.320547
N15	C28	1.326460
N15	C26	1.319568
C16	C17	1.383147
C18	C21	1.403119
C19	C22	1.517973
C19	H32	1.091017
C19	H33	1.089067
C20	C23	1.355904
C20	H34	1.074772
C21	C24	1.362311
C21	H35	1.080369
C22	H37	1.088668
C22	H38	1.088642
C22	H36	1.088403
C23	C24	1.412301
C23	H39	1.079897
C24	H40	1.080789
C27	C29	1.383910
C28	C29	1.389435
C29	H42	1.080137
C30	H43	1.089911
C30	H45	1.089752
C30	H44	1.086441
C31	H48	1.089678
C31	H46	1.089451
C31	H47	1.086524

Solvation input


CPCM Dielectric	-0.05717261Eh
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	-2272.21698696	Eh
Nuclear Repulsion	3827.34410713	Eh
Electronic Energy	-6099.56109409	Eh
One Electron Energy	-10733.63889761	Eh
Two Electron Energy	4634.07780352	Eh
Potential Energy	-4536.74582538	Eh
Kinetic Energy	2264.52883843	Eh
Virial Ratio	2.00339503
Dispersion correction	-0.030137590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60917	-8.35289	-0.74373
y	4.14809	-4.47070	-0.32261
z	7.04144	-7.76418	-0.72274
μ [Debye]			2.76059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21698696	Eh
Final Single Point Energy	-2272.24712455
CPCM Dielectric	-0.05717261	Eh
Nuclear Repulsion	3827.34410713	Eh
Dispersion correction	-0.030137590	Eh

Report data

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