orthosulfamuron_CONF416_water

Title:	orthosulfamuron_CONF416_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425836
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_CONF416_water
S	1.504657	0.239129	1.985093
O	1.389015	1.495777	2.688615
O	1.725447	-0.996602	2.694651
O	2.456589	1.368913	-1.714932
O	0.448629	-1.834400	0.145701
O	-5.933296	0.230441	-0.875829
O	-3.304617	2.903429	1.854956
N	2.699663	0.422066	0.882586
N	1.523115	-0.311399	-2.895507
N	0.057169	0.159380	1.152985
N	-1.564863	-0.863418	-0.157783
N	-3.740639	-0.319362	-0.527136
N	-2.405192	1.051804	0.855890
C	3.333904	-0.649064	0.206503
C	3.192144	-0.800784	-1.178664
C	2.347982	0.160421	-1.951984
C	4.169692	-1.498571	0.917808
C	3.940681	-1.778468	-1.826752
C	4.875783	-2.493472	0.260644
C	4.775222	-2.625713	-1.115626
C	0.790484	0.611253	-3.741583
C	1.153312	-1.702141	-3.077600
C	-0.299383	-0.907276	0.377969
C	-2.611433	0.004966	0.075695
C	-4.767317	0.490548	-0.309091
C	-3.447725	1.849164	1.070636
C	-4.687354	1.615976	0.502048
C	-6.060416	-0.916849	-1.711934
C	-2.042519	3.141780	2.474361
H	2.578321	1.253751	0.306015
H	4.294065	-1.362819	1.982627
H	3.879028	-1.880565	-2.902115
H	5.527776	-3.146205	0.824907
H	5.349527	-3.378823	-1.637294
H	-0.648778	0.886900	1.326641
H	-0.247094	0.703917	-3.414909
H	0.792768	0.236134	-4.764714
H	1.245182	1.595950	-3.737914
H	1.489520	-2.324929	-2.257820
H	0.066007	-1.776384	-3.123131
H	1.554678	-2.098545	-4.011194
H	-5.534417	2.262284	0.678397
H	-5.407418	-0.855887	-2.581952
H	-7.095025	-0.923446	-2.043239
H	-5.853370	-1.838089	-1.168593
H	-1.258590	3.318027	1.737742
H	-1.757101	2.322068	3.133819
H	-2.173902	4.040977	3.069516
H	-1.793647	-1.660492	-0.737082

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	1.671522
S1	N8	1.636162
S1	O2	1.444812
S1	O3	1.441961
O4	C16	1.236302
O5	C23	1.213684
O6	C28	1.425309
O6	C25	1.322254
O7	C29	1.425961
O7	C26	1.321784
N8	C14	1.416570
N8	H30	1.019244
N9	C22	1.450543
N9	C21	1.450476
N9	C16	1.339125
N10	C23	1.365846
N10	H35	1.028495
N11	C24	1.379823
N11	C23	1.374916
N11	H49	1.011561
N12	C25	1.325732
N12	C24	1.320492
N13	C26	1.329953
N13	C24	1.321783
C14	C15	1.400644
C14	C17	1.387861
C15	C16	1.494841
C15	C18	1.391471
C17	C19	1.385733
C17	H31	1.080619
C18	C20	1.385634
C18	H32	1.081957
C19	C20	1.386261
C19	H33	1.081456
C20	H34	1.081267
C21	H36	1.091728
C21	H37	1.089732
C21	H38	1.084616
C22	H41	1.090793
C22	H40	1.090787
C22	H39	1.083024
C25	C27	1.389579
C26	C27	1.383600
C27	H42	1.079967
C28	H43	1.089520
C28	H45	1.089390
C28	H44	1.086380
C29	H47	1.090081
C29	H46	1.090053
C29	H48	1.086290

Solvation input


CPCM Dielectric	-0.05375223Eh
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	-1800.02038367	Eh
Nuclear Repulsion	3196.94277260	Eh
Electronic Energy	-4996.96315627	Eh
One Electron Energy	-8823.45393720	Eh
Two Electron Energy	3826.49078093	Eh
Potential Energy	-3593.39424403	Eh
Kinetic Energy	1793.37386036	Eh
Virial Ratio	2.00370616
Dispersion correction	-0.028609693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.77928	2.38745	-2.39184
y	-3.83698	2.82350	-1.01348
z	-18.23940	15.00344	-3.23596
μ [Debye]			10.54753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02038367	Eh
Final Single Point Energy	-1800.04899336
CPCM Dielectric	-0.05375223	Eh
Nuclear Repulsion	3196.9427726	Eh
Dispersion correction	-0.028609693	Eh

Report data

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