orthosulfamuron_CONF384_water

Title:	orthosulfamuron_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425848
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_CONF384_water
S	1.886005	0.793792	1.878068
O	2.000836	2.176114	1.474950
O	2.247855	0.368637	3.208378
O	-0.142849	-1.176424	-1.218102
O	0.415357	-1.720259	2.265563
O	-5.385763	-0.488586	-0.965063
O	-2.444582	3.081643	-0.557654
N	2.770747	-0.115175	0.839054
N	1.466127	-2.715725	-0.802353
N	0.279238	0.450615	1.619554
N	-1.554374	-0.964882	1.460681
N	-3.462286	-0.735261	0.244980
N	-1.981288	1.088137	0.459623
C	2.831924	0.216573	-0.542071
C	2.071855	-0.459480	-1.495254
C	1.041007	-1.489933	-1.138371
C	3.699277	1.229433	-0.933981
C	2.188185	-0.101488	-2.834576
C	3.806492	1.578952	-2.269386
C	3.052518	0.909079	-3.222626
C	0.525930	-3.735906	-0.384384
C	2.856039	-3.110855	-0.719694
C	-0.235533	-0.803618	1.804194
C	-2.356723	-0.160294	0.679176
C	-4.261265	0.023089	-0.492346
C	-2.786021	1.831480	-0.291758
C	-3.975299	1.346209	-0.806813
C	-5.695742	-1.852781	-0.687006
C	-1.198244	3.573975	-0.069745
H	2.856959	-1.087650	1.114092
H	4.300550	1.733130	-0.189903
H	1.600966	-0.622045	-3.580057
H	4.485810	2.366685	-2.564882
H	3.136865	1.171889	-4.268277
H	-0.317606	1.140555	1.140449
H	0.638779	-4.623700	-1.007680
H	-0.495048	-3.380725	-0.471797
H	0.710539	-4.021156	0.651450
H	3.159676	-3.280434	0.316018
H	3.002449	-4.045977	-1.260768
H	3.516653	-2.372888	-1.164645
H	-4.631115	1.951811	-1.414582
H	-4.943354	-2.527278	-1.094258
H	-6.646770	-2.041665	-1.176802
H	-5.801676	-2.033163	0.382036
H	-1.146504	3.540002	1.018360
H	-1.144512	4.609803	-0.392134
H	-0.356553	3.030067	-0.500053
H	-1.884293	-1.915328	1.561510

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	1.663220
S1	N8	1.639677
S1	O2	1.444474
S1	O3	1.442712
O4	C16	1.227257
O5	C23	1.215216
O6	C28	1.426335
O6	C25	1.322788
O7	C29	1.426115
O7	C26	1.322947
N8	C14	1.421726
N8	H30	1.014291
N9	C21	1.448944
N9	C22	1.447348
N9	C16	1.340224
N10	C23	1.368277
N10	H35	1.030428
N11	C24	1.379085
N11	C23	1.372352
N11	H49	1.011119
N12	C25	1.325561
N12	C24	1.319615
N13	C26	1.328430
N13	C24	1.322019
C14	C15	1.394027
C14	C17	1.389885
C15	C16	1.500615
C15	C18	1.391213
C17	C19	1.384545
C17	H31	1.081153
C18	C20	1.385244
C18	H32	1.082381
C19	C20	1.387758
C19	H33	1.081348
C20	H34	1.081466
C21	H36	1.090601
C21	H38	1.090138
C21	H37	1.084523
C22	H39	1.092544
C22	H40	1.090252
C22	H41	1.085812
C25	C27	1.389717
C26	C27	1.383890
C27	H42	1.079922
C28	H43	1.089444
C28	H45	1.089317
C28	H44	1.086293
C29	H48	1.090617
C29	H46	1.089864
C29	H47	1.086168

Solvation input


CPCM Dielectric	-0.05227108Eh
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	-1800.01762189	Eh
Nuclear Repulsion	3297.49163740	Eh
Electronic Energy	-5097.50925929	Eh
One Electron Energy	-9025.20096057	Eh
Two Electron Energy	3927.69170128	Eh
Potential Energy	-3593.40582931	Eh
Kinetic Energy	1793.38820742	Eh
Virial Ratio	2.00369659
Dispersion correction	-0.031843137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29560	-0.41822	-0.12263
y	-11.41654	9.72037	-1.69616
z	-12.38884	9.64755	-2.74129
μ [Debye]			8.19968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01762189	Eh
Final Single Point Energy	-1800.04946503
CPCM Dielectric	-0.05227108	Eh
Nuclear Repulsion	3297.4916374	Eh
Dispersion correction	-0.031843137	Eh

Report data

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