sulfosulfuron_CONF257_water

Title:	sulfosulfuron_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425693
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_CONF257_water
S	-0.415335	-2.446514	0.295044
S	-1.055456	0.180037	-2.102651
O	-0.637388	-3.723386	-0.373036
O	0.740700	-1.641148	-0.088986
O	-1.833406	1.096477	-2.907672
O	-0.399423	-0.937685	-2.747990
O	-1.228652	2.237006	-0.034912
O	4.873602	1.542551	2.836780
O	4.328332	-0.361399	-1.358959
N	-3.376672	-0.003827	-0.563086
N	-2.934181	-1.710835	0.812411
N	0.162764	0.991525	-1.320047
N	0.933976	2.071412	0.592074
N	2.896833	1.815957	1.717089
N	2.638166	0.866177	-0.427143
C	-2.085257	-0.419068	-0.826746
C	-1.871692	-1.458498	0.056306
C	-3.850284	-0.823375	0.440956
C	-0.368882	-2.684510	2.063523
C	-4.134168	1.019660	-1.062534
C	-5.146900	-0.638549	0.943017
C	-0.107279	-1.394269	2.812599
C	-5.387024	1.205156	-0.577259
C	-5.909156	0.369179	0.433857
C	-0.114376	1.798459	-0.246080
C	2.214390	1.549913	0.619513
C	4.125401	1.318158	1.769929
C	3.862544	0.354456	-0.350770
C	4.678282	0.553833	0.749724
C	4.336592	2.298367	3.919691
C	3.499035	-0.576895	-2.500155
H	-1.302445	-3.162800	2.356153
H	0.437713	-3.408357	2.207646
H	-3.705708	1.641778	-1.827323
H	-5.498207	-1.295331	1.725570
H	-0.886585	-0.651757	2.644554
H	0.852966	-0.957259	2.544542
H	-0.087791	-1.613165	3.879095
H	-5.976491	2.015802	-0.978993
H	-6.910007	0.537587	0.805178
H	0.687078	2.644036	1.389784
H	5.675613	0.143283	0.810436
H	5.119292	2.325013	4.672908
H	3.450931	1.824829	4.342078
H	4.094848	3.317386	3.619618
H	3.220243	0.360912	-2.980103
H	2.600608	-1.138260	-2.243739
H	4.097821	-1.165547	-3.189603
H	1.115851	0.600188	-1.382254

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	1.785026
S1	C17	1.775992
S1	O4	1.460312
S1	O3	1.458095
S2	C16	1.745666
S2	N12	1.659832
S2	O6	1.447807
S2	O5	1.446764
O7	C25	1.215947
O8	C30	1.425599
O8	C27	1.322244
O9	C31	1.427060
O9	C28	1.321307
N10	C16	1.381917
N10	C18	1.379880
N10	C20	1.367762
N11	C18	1.328461
N11	C17	1.328251
N12	C25	1.371625
N12	H49	1.032177
N13	C26	1.382814
N13	C25	1.369689
N13	H41	1.012521
N14	C27	1.326641
N14	C26	1.319538
N15	C28	1.329208
N15	C26	1.320064
C16	C17	1.380509
C18	C21	1.402654
C19	C22	1.514686
C19	H33	1.093308
C19	H32	1.089006
C20	C23	1.356300
C20	H34	1.074947
C21	C24	1.362275
C21	H35	1.080356
C22	H36	1.089441
C22	H38	1.088903
C22	H37	1.088532
C23	C24	1.412032
C23	H39	1.079819
C24	H40	1.080714
C27	C29	1.389492
C28	C29	1.384293
C29	H42	1.080234
C30	H44	1.089516
C30	H45	1.089442
C30	H43	1.086584
C31	H47	1.089977
C31	H46	1.089751
C31	H48	1.086460

Solvation input


CPCM Dielectric	-0.05919406Eh
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	-2272.21581848	Eh
Nuclear Repulsion	3877.48633489	Eh
Electronic Energy	-6149.70215337	Eh
One Electron Energy	-10833.63434356	Eh
Two Electron Energy	4683.93219020	Eh
Potential Energy	-4536.75662812	Eh
Kinetic Energy	2264.54080965	Eh
Virial Ratio	2.00338921
Dispersion correction	-0.031738990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30837	-7.95938	-0.65101
y	2.42671	-0.45503	1.97169
z	17.38294	-13.69701	3.68593
μ [Debye]			10.75318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21581848	Eh
Final Single Point Energy	-2272.24755747
CPCM Dielectric	-0.05919406	Eh
Nuclear Repulsion	3877.48633489	Eh
Dispersion correction	-0.031738990	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License