orthosulfamuron_CONF435_water

Title:	orthosulfamuron_CONF435_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425826
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_CONF435_water
S	1.536832	1.033669	1.947205
O	1.810450	2.446920	2.062526
O	1.304977	0.250797	3.140455
O	4.170180	1.067746	-1.237650
O	0.854816	1.862497	-0.811619
O	-5.667933	-0.013338	-1.200937
O	-3.409053	-1.090320	2.707732
N	2.778756	0.407631	1.078764
N	2.810582	0.513520	-2.945947
N	0.168364	0.754985	1.049125
N	-1.251320	1.045352	-0.760418
N	-3.451494	0.510310	-0.993593
N	-2.313041	-0.042479	0.997197
C	2.675649	-0.833472	0.414002
C	2.919666	-0.909544	-0.964831
C	3.326964	0.309257	-1.727704
C	2.355901	-1.984132	1.125583
C	2.895887	-2.156519	-1.583967
C	2.298751	-3.208846	0.480955
C	2.584707	-3.302627	-0.872408
C	3.267624	1.668928	-3.694828
C	1.552096	-0.042423	-3.407978
C	-0.012488	1.265015	-0.207541
C	-2.385193	0.475092	-0.217166
C	-4.556620	-0.018301	-0.485160
C	-3.429068	-0.567278	1.493827
C	-4.615569	-0.584067	0.783181
C	-5.652213	0.559952	-2.506480
C	-2.190693	-1.069563	3.449004
H	3.291620	1.117123	0.558349
H	2.178342	-1.934786	2.190074
H	3.127175	-2.235603	-2.638088
H	2.053592	-4.095729	1.049085
H	2.571416	-4.261312	-1.371921
H	-0.637330	0.283603	1.488561
H	3.012727	1.528080	-4.743110
H	4.345892	1.783576	-3.625314
H	2.791898	2.588119	-3.345733
H	0.847060	0.767435	-3.600927
H	1.687478	-0.601847	-4.333493
H	1.102831	-0.700915	-2.672898
H	-5.523803	-1.007431	1.185894
H	-5.383235	1.615239	-2.480977
H	-6.666844	0.459552	-2.881326
H	-4.971208	0.029132	-3.170703
H	-2.415853	-1.546930	4.398284
H	-1.853293	-0.050697	3.640580
H	-1.405428	-1.636476	2.948358
H	-1.367128	1.427411	-1.689652

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	1.660397
S1	N8	1.639661
S1	O3	1.445853
S1	O2	1.444107
O4	C16	1.235505
O5	C23	1.214130
O6	C28	1.425956
O6	C25	1.321884
O7	C29	1.426295
O7	C26	1.321945
N8	C14	1.411693
N8	H30	1.018450
N9	C22	1.451321
N9	C21	1.450751
N9	C16	1.338839
N10	C23	1.368228
N10	H35	1.031721
N11	C24	1.380575
N11	C23	1.374274
N11	H49	1.011364
N12	C25	1.326362
N12	C24	1.319499
N13	C26	1.329501
N13	C24	1.322030
C14	C15	1.402324
C14	C17	1.390182
C15	C16	1.494437
C15	C18	1.392423
C17	C19	1.385184
C17	H31	1.080326
C18	C20	1.384454
C18	H32	1.082090
C19	C20	1.386419
C19	H33	1.081405
C20	H34	1.081095
C21	H38	1.092289
C21	H36	1.087982
C21	H37	1.086572
C22	H39	1.090951
C22	H40	1.089891
C22	H41	1.084340
C25	C27	1.390056
C26	C27	1.383143
C27	H42	1.079955
C28	H45	1.089371
C28	H43	1.089326
C28	H44	1.086308
C29	H48	1.090265
C29	H47	1.090242
C29	H46	1.086144

Solvation input


CPCM Dielectric	-0.05530371Eh
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	-1800.02318884	Eh
Nuclear Repulsion	3216.21461450	Eh
Electronic Energy	-5016.23780334	Eh
One Electron Energy	-8861.28926211	Eh
Two Electron Energy	3845.05145877	Eh
Potential Energy	-3593.40146731	Eh
Kinetic Energy	1793.37827847	Eh
Virial Ratio	2.00370525
Dispersion correction	-0.029120860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22955	0.62632	-3.60323
y	-6.85191	4.05055	-2.80135
z	-17.93449	14.76777	-3.16672
μ [Debye]			14.11990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02318884	Eh
Final Single Point Energy	-1800.0523097
CPCM Dielectric	-0.05530371	Eh
Nuclear Repulsion	3216.2146145	Eh
Dispersion correction	-0.029120860	Eh

Report data

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