orthosulfamuron_CONF417_water

Title:	orthosulfamuron_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425835
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_CONF417_water
S	0.400560	-2.268486	0.925266
O	1.074283	-2.247213	2.201370
O	-0.636347	-3.235481	0.642263
O	1.579988	-1.162412	-2.728673
O	1.375444	0.520490	1.191007
O	-4.727703	-0.495033	0.120830
O	-4.368948	4.095208	0.696461
N	1.525182	-2.425852	-0.251294
N	2.193853	0.966057	-2.300231
N	-0.387568	-0.814756	0.686814
N	-0.626672	1.491438	0.819474
N	-2.676814	0.462683	0.448739
N	-2.486754	2.796858	0.748058
C	2.831832	-1.882144	-0.185010
C	3.228809	-0.875477	-1.073945
C	2.264885	-0.354017	-2.091425
C	3.744209	-2.416139	0.714262
C	4.557378	-0.461850	-1.070174
C	5.053742	-1.962464	0.731151
C	5.467508	-0.994753	-0.171443
C	1.357389	1.487538	-3.364017
C	2.772350	1.987511	-1.448224
C	0.197993	0.396578	0.924706
C	-1.994841	1.574519	0.663434
C	-3.994808	0.586312	0.323555
C	-3.801684	2.903327	0.615858
C	-4.633763	1.811406	0.399582
C	-4.086068	-1.767483	0.062630
C	-3.551979	5.240413	0.929845
H	1.120317	-2.404208	-1.186302
H	3.442336	-3.209120	1.383071
H	4.891845	0.282562	-1.780777
H	5.756544	-2.388900	1.434590
H	6.495495	-0.659894	-0.183241
H	-1.398115	-0.830643	0.491987
H	0.420855	1.884078	-2.967270
H	1.128827	0.721900	-4.096855
H	1.883773	2.297865	-3.867208
H	2.009290	2.731883	-1.222146
H	3.124692	1.581920	-0.507760
H	3.596392	2.498224	-1.946130
H	-5.704481	1.910727	0.301578
H	-3.375152	-1.823655	-0.761814
H	-4.881227	-2.487587	-0.109251
H	-3.588435	-2.010691	1.001619
H	-2.843320	5.401742	0.118304
H	-3.011338	5.165596	1.872514
H	-4.237248	6.082101	0.977849
H	-0.162375	2.373348	0.991721

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	1.670729
S1	N8	1.635186
S1	O3	1.445803
S1	O2	1.443190
O4	C16	1.236395
O5	C23	1.213533
O6	C28	1.426258
O6	C25	1.321945
O7	C29	1.425974
O7	C26	1.322447
N8	C14	1.416808
N8	H30	1.019129
N9	C22	1.450497
N9	C21	1.450260
N9	C16	1.338372
N10	C23	1.366310
N10	H35	1.029279
N11	C24	1.379542
N11	C23	1.374723
N11	H49	1.011438
N12	C25	1.329685
N12	C24	1.321878
N13	C26	1.325841
N13	C24	1.320323
C14	C15	1.400419
C14	C17	1.387902
C15	C16	1.495438
C15	C18	1.391473
C17	C19	1.385995
C17	H31	1.080394
C18	C20	1.385655
C18	H32	1.082116
C19	C20	1.386486
C19	H33	1.081945
C20	H34	1.081216
C21	H36	1.091672
C21	H38	1.089455
C21	H37	1.084202
C22	H41	1.089855
C22	H39	1.089707
C22	H40	1.083107
C25	C27	1.383799
C26	C27	1.389756
C27	H42	1.079771
C28	H45	1.090178
C28	H43	1.090076
C28	H44	1.086449
C29	H46	1.089414
C29	H47	1.089273
C29	H48	1.086433

Solvation input


CPCM Dielectric	-0.05381367Eh
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	-1800.02050725	Eh
Nuclear Repulsion	3194.09974182	Eh
Electronic Energy	-4994.12024907	Eh
One Electron Energy	-8817.75402233	Eh
Two Electron Energy	3823.63377326	Eh
Potential Energy	-3593.39103225	Eh
Kinetic Energy	1793.37052500	Eh
Virial Ratio	2.00370809
Dispersion correction	-0.028491189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05197	-4.31029	-0.25831
y	16.00489	-12.00415	4.00074
z	-9.74410	8.59302	-1.15108
μ [Debye]			10.60195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02050725	Eh
Final Single Point Energy	-1800.04899844
CPCM Dielectric	-0.05381367	Eh
Nuclear Repulsion	3194.09974182	Eh
Dispersion correction	-0.028491189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License