orthosulfamuron_CONF377_water

Title:	orthosulfamuron_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425855
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_CONF377_water
S	1.848975	0.775328	1.870597
O	1.974986	2.155473	1.463545
O	2.160492	0.358984	3.216202
O	-0.041089	-1.131147	-1.284907
O	0.401684	-1.756264	2.159225
O	-5.501746	-0.423399	-0.873636
O	-2.533508	3.122643	-0.457483
N	2.773785	-0.136506	0.871380
N	1.520604	-2.724499	-0.885403
N	0.253479	0.424261	1.555140
N	-1.570009	-1.000522	1.361113
N	-3.523959	-0.723592	0.233066
N	-2.027006	1.086930	0.449830
C	2.913112	0.199087	-0.502929
C	2.197937	-0.467545	-1.496185
C	1.132215	-1.479083	-1.191519
C	3.816477	1.197540	-0.847044
C	2.397059	-0.118775	-2.828049
C	4.005232	1.539891	-2.175272
C	3.297849	0.877096	-3.168334
C	0.547336	-3.734656	-0.522795
C	2.899721	-3.142963	-0.750001
C	-0.254407	-0.835439	1.712388
C	-2.398758	-0.167062	0.641897
C	-4.353719	0.065663	-0.434569
C	-2.864717	1.862294	-0.229671
C	-4.079138	1.400755	-0.706416
C	-5.809357	-1.794060	-0.629145
C	-1.272936	3.599389	0.008564
H	2.838593	-1.110971	1.146433
H	4.382189	1.693971	-0.070927
H	1.846436	-0.634778	-3.604070
H	4.712470	2.315826	-2.434113
H	3.447395	1.133668	-4.208229
H	-0.343287	1.125247	1.094348
H	-0.463084	-3.363263	-0.653988
H	0.678511	-4.034778	0.517008
H	0.677419	-4.616247	-1.151317
H	3.054817	-4.071988	-1.298676
H	3.589858	-2.408698	-1.154666
H	3.155948	-3.331488	0.295163
H	-4.762872	2.032456	-1.253860
H	-5.865001	-2.011522	0.436850
H	-5.083655	-2.459012	-1.096032
H	-6.784791	-1.958821	-1.078085
H	-1.186482	3.522764	1.092355
H	-1.231831	4.647293	-0.274356
H	-0.444590	3.075253	-0.469490
H	-1.897898	-1.953349	1.447219

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	1.663842
S1	N8	1.638643
S1	O2	1.444427
S1	O3	1.442580
O4	C16	1.227364
O5	C23	1.215746
O6	C28	1.425872
O6	C25	1.322848
O7	C29	1.426018
O7	C26	1.322905
N8	C14	1.421534
N8	H30	1.014611
N9	C21	1.448845
N9	C22	1.447553
N9	C16	1.340005
N10	C23	1.367304
N10	H35	1.029485
N11	C24	1.377952
N11	C23	1.371661
N11	H49	1.011338
N12	C25	1.325580
N12	C24	1.320207
N13	C26	1.328409
N13	C24	1.321963
C14	C15	1.393711
C14	C17	1.389745
C15	C16	1.500598
C15	C18	1.391097
C17	C19	1.384566
C17	H31	1.081125
C18	C20	1.385271
C18	H32	1.082429
C19	C20	1.387754
C19	H33	1.081323
C20	H34	1.081469
C21	H38	1.090488
C21	H37	1.090170
C21	H36	1.084478
C22	H41	1.092503
C22	H39	1.090040
C22	H40	1.085904
C25	C27	1.389880
C26	C27	1.383879
C27	H42	1.079923
C28	H44	1.089398
C28	H43	1.089372
C28	H45	1.086354
C29	H48	1.090601
C29	H46	1.089931
C29	H47	1.086203

Solvation input


CPCM Dielectric	-0.05251093Eh
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	-1800.01808164	Eh
Nuclear Repulsion	3282.55796436	Eh
Electronic Energy	-5082.57604601	Eh
One Electron Energy	-8995.42328984	Eh
Two Electron Energy	3912.84724383	Eh
Potential Energy	-3593.40763965	Eh
Kinetic Energy	1793.38955801	Eh
Virial Ratio	2.00369609
Dispersion correction	-0.031426332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48923	-0.59226	-0.10303
y	-11.40306	9.66635	-1.73671
z	-12.23097	9.58537	-2.64560
μ [Debye]			8.04830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01808164	Eh
Final Single Point Energy	-1800.04950798
CPCM Dielectric	-0.05251093	Eh
Nuclear Repulsion	3282.55796436	Eh
Dispersion correction	-0.031426332	Eh

Report data

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