orthosulfamuron_CONF443_water

Title:	orthosulfamuron_CONF443_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425818
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_CONF443_water
S	1.571412	0.875412	1.999078
O	1.799482	2.282150	2.233797
O	1.350618	-0.018074	3.114278
O	4.086071	1.185890	-1.271364
O	0.864083	1.960811	-0.660143
O	-5.679599	0.200951	-1.146692
O	-3.373234	-1.356585	2.566256
N	2.844722	0.361168	1.103073
N	2.652925	0.605645	-2.910251
N	0.213317	0.639956	1.067536
N	-1.244360	1.150593	-0.664199
N	-3.453752	0.672416	-0.916869
N	-2.287671	-0.128584	0.971907
C	2.808578	-0.861702	0.394999
C	2.976703	-0.873373	-0.996446
C	3.260730	0.394334	-1.736843
C	2.634780	-2.057125	1.082728
C	3.013395	-2.097528	-1.658867
C	2.639445	-3.261673	0.398954
C	2.841343	-3.287359	-0.972240
C	2.984488	1.810636	-3.646712
C	1.411918	-0.027873	-3.316078
C	0.005712	1.297592	-0.114340
C	-2.374521	0.530851	-0.170472
C	-4.556892	0.098751	-0.456106
C	-3.403281	-0.694525	1.422470
C	-4.601628	-0.614197	0.736076
C	-5.680877	0.935552	-2.368921
C	-2.143477	-1.445309	3.282834
H	3.299839	1.120567	0.601121
H	2.525901	-2.055478	2.157132
H	3.183980	-2.123794	-2.726892
H	2.509048	-4.184123	0.947996
H	2.873038	-4.227460	-1.505078
H	-0.580323	0.119853	1.468463
H	2.469920	2.683284	-3.238050
H	2.675669	1.683101	-4.682312
H	4.054874	1.997647	-3.637516
H	1.033021	-0.705762	-2.558565
H	0.652929	0.737739	-3.483191
H	1.538853	-0.584561	-4.244830
H	-5.508549	-1.072140	1.102363
H	-6.702130	0.888994	-2.736308
H	-5.014825	0.490580	-3.107223
H	-5.403944	1.977542	-2.213554
H	-1.789118	-0.463459	3.596563
H	-1.373740	-1.951890	2.700850
H	-2.360959	-2.037018	4.167058
H	-1.370504	1.634745	-1.543091

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	1.663620
S1	N8	1.639692
S1	O3	1.445939
S1	O2	1.444306
O4	C16	1.234674
O5	C23	1.214315
O6	C28	1.426003
O6	C25	1.322053
O7	C29	1.426064
O7	C26	1.321920
N8	C14	1.413537
N8	H30	1.017730
N9	C22	1.451254
N9	C21	1.450625
N9	C16	1.338270
N10	C23	1.368362
N10	H35	1.030104
N11	C24	1.380257
N11	C23	1.373548
N11	H49	1.011319
N12	C25	1.326014
N12	C24	1.319806
N13	C26	1.329617
N13	C24	1.321903
C14	C15	1.401614
C14	C17	1.390041
C15	C16	1.495306
C15	C18	1.392373
C17	C19	1.385101
C17	H31	1.079908
C18	C20	1.384470
C18	H32	1.081881
C19	C20	1.386216
C19	H33	1.081372
C20	H34	1.081069
C21	H36	1.092382
C21	H37	1.088164
C21	H38	1.086639
C22	H40	1.090941
C22	H41	1.090227
C22	H39	1.084861
C25	C27	1.389818
C26	C27	1.383338
C27	H42	1.079992
C28	H44	1.089365
C28	H45	1.089300
C28	H43	1.086323
C29	H46	1.089966
C29	H47	1.089874
C29	H48	1.085942

Solvation input


CPCM Dielectric	-0.05617779Eh
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	-1800.02365800	Eh
Nuclear Repulsion	3213.69341499	Eh
Electronic Energy	-5013.71707300	Eh
One Electron Energy	-8856.25343888	Eh
Two Electron Energy	3842.53636589	Eh
Potential Energy	-3593.39884443	Eh
Kinetic Energy	1793.37518642	Eh
Virial Ratio	2.00370724
Dispersion correction	-0.029080388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74030	1.19724	-3.54306
y	-6.27653	3.54115	-2.73538
z	-18.02333	14.79790	-3.22543
μ [Debye]			14.02348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.023658	Eh
Final Single Point Energy	-1800.05273839
CPCM Dielectric	-0.05617779	Eh
Nuclear Repulsion	3213.69341499	Eh
Dispersion correction	-0.029080388	Eh

Report data

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