orthosulfamuron_CONF394_water

Title:	orthosulfamuron_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425842
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF394_water
S	1.838825	0.275715	2.211265
O	1.701295	1.580046	2.817457
O	2.328300	-0.853312	2.959062
O	1.641509	1.554571	-1.405398
O	0.499564	-2.320931	1.288488
O	-5.296756	0.140043	-1.226012
O	-2.204350	3.237998	0.323231
N	2.797799	0.496711	0.893524
N	0.283418	-0.031895	-2.269266
N	0.307878	-0.068851	1.651598
N	-1.411374	-1.284045	0.692731
N	-3.356138	-0.582469	-0.259515
N	-1.810677	1.000378	0.559135
C	3.052286	-0.581456	0.005750
C	2.404952	-0.667957	-1.234315
C	1.399584	0.365938	-1.638878
C	4.006061	-1.522588	0.366085
C	2.806667	-1.662415	-2.123854
C	4.354885	-2.533663	-0.513170
C	3.771243	-2.590592	-1.769806
C	-0.626386	0.948033	-2.831035
C	-0.153752	-1.405825	-2.438120
C	-0.134103	-1.291742	1.214100
C	-2.221605	-0.233218	0.318286
C	-4.142468	0.413975	-0.645227
C	-2.596426	1.989212	0.143039
C	-3.810501	1.754018	-0.477252
C	-5.661995	-1.222563	-1.436952
C	-0.916039	3.479840	0.888014
H	2.549526	1.355264	0.401223
H	4.500947	-1.441411	1.323560
H	2.371973	-1.712484	-3.112771
H	5.106251	-3.256786	-0.226997
H	4.068293	-3.351556	-2.478126
H	-0.301720	0.735972	1.430247
H	-1.624084	0.837611	-2.404009
H	-0.713124	0.798779	-3.908699
H	-0.279536	1.958787	-2.648494
H	0.315958	-2.078961	-1.728104
H	-1.230832	-1.453872	-2.280629
H	0.042289	-1.770791	-3.447427
H	-4.452732	2.554860	-0.812612
H	-5.751642	-1.766006	-0.497023
H	-4.950431	-1.734066	-2.084304
H	-6.631867	-1.192081	-1.925335
H	-0.123492	3.042022	0.279124
H	-0.849145	3.111583	1.911774
H	-0.796745	4.559276	0.896308
H	-1.744200	-2.197829	0.413217

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	N10	1.666059
S1	N8	1.644662
S1	O2	1.444875
S1	O3	1.439961
O4	C16	1.235269
O5	C23	1.210908
O6	C28	1.426391
O6	C25	1.320883
O7	C29	1.427310
O7	C26	1.321234
N8	C14	1.419630
N8	H30	1.020349
N9	C22	1.451659
N9	C21	1.450375
N9	C16	1.342195
N10	C23	1.371938
N10	H35	1.033608
N11	C23	1.379604
N11	C24	1.378739
N11	H49	1.011881
N12	C25	1.326646
N12	C24	1.320226
N13	C26	1.329786
N13	C24	1.322357
C14	C15	1.401529
C14	C17	1.387536
C15	C16	1.497790
C15	C18	1.393414
C17	C19	1.384572
C17	H31	1.080861
C18	C20	1.384655
C18	H32	1.081398
C19	C20	1.386727
C19	H33	1.081366
C20	H34	1.081213
C21	H37	1.091403
C21	H36	1.090846
C21	H38	1.084089
C22	H41	1.091024
C22	H40	1.089593
C22	H39	1.085294
C25	C27	1.390731
C26	C27	1.383494
C27	H42	1.079942
C28	H44	1.089506
C28	H43	1.089419
C28	H45	1.086324
C29	H46	1.091129
C29	H47	1.090033
C29	H48	1.086040

Solvation input


CPCM Dielectric	-0.05448715Eh
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	-1800.01714151	Eh
Nuclear Repulsion	3338.12053461	Eh
Electronic Energy	-5138.13767612	Eh
One Electron Energy	-9104.77875206	Eh
Two Electron Energy	3966.64107593	Eh
Potential Energy	-3593.39164015	Eh
Kinetic Energy	1793.37449864	Eh
Virial Ratio	2.00370399
Dispersion correction	-0.034656323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.97263	6.99353	-2.97910
y	-2.57539	1.63340	-0.94199
z	-19.48180	15.52245	-3.95935
μ [Debye]			12.82005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01714151	Eh
Final Single Point Energy	-1800.05179783
CPCM Dielectric	-0.05448715	Eh
Nuclear Repulsion	3338.12053461	Eh
Dispersion correction	-0.034656323	Eh

Report data

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