orthosulfamuron_CONF423_water

Title:	orthosulfamuron_CONF423_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425830
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_CONF423_water
S	1.442738	0.160850	2.016643
O	1.295920	1.411864	2.725703
O	1.573086	-1.088103	2.726985
O	2.841019	1.556609	-1.486833
O	0.449134	-1.924608	0.128492
O	-5.959810	0.099132	-0.808948
O	-3.232077	2.918063	1.671056
N	2.738293	0.338708	1.032171
N	1.801614	0.108983	-2.860694
N	0.072759	0.112365	1.061775
N	-1.568901	-0.962430	-0.179701
N	-3.756985	-0.434323	-0.506724
N	-2.375724	1.007939	0.750778
C	3.317414	-0.726064	0.298774
C	3.271426	-0.728576	-1.099939
C	2.606281	0.392432	-1.830554
C	3.992758	-1.732218	0.975008
C	3.949177	-1.726646	-1.793745
C	4.629142	-2.739680	0.268328
C	4.621287	-2.732075	-1.118327
C	1.267135	1.203939	-3.650352
C	1.246171	-1.197640	-3.161683
C	-0.293404	-0.988009	0.335030
C	-2.607858	-0.081137	0.038542
C	-4.774633	0.390123	-0.300103
C	-3.407642	1.821775	0.953645
C	-4.665748	1.561375	0.440367
C	-6.116925	-1.101796	-1.561472
C	-1.946140	3.179618	2.230258
H	2.718590	1.221409	0.522837
H	4.046497	-1.715309	2.053813
H	3.958042	-1.719103	-2.875790
H	5.154427	-3.517183	0.806172
H	5.142712	-3.499396	-1.673635
H	-0.643225	0.838914	1.208861
H	1.003528	0.827031	-4.636062
H	2.001692	1.994103	-3.778136
H	0.370573	1.629004	-3.195101
H	0.164273	-1.107861	-3.263565
H	1.641774	-1.590809	-4.098607
H	1.442009	-1.912681	-2.371381
H	-5.505221	2.219927	0.607315
H	-5.492094	-1.102838	-2.453833
H	-7.161768	-1.125847	-1.857844
H	-5.894442	-1.984702	-0.963323
H	-2.046241	4.116482	2.770738
H	-1.186864	3.298141	1.457306
H	-1.647105	2.399940	2.930935
H	-1.810786	-1.781274	-0.722144

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	1.670618
S1	N8	1.636851
S1	O2	1.445461
S1	O3	1.442727
O4	C16	1.236347
O5	C23	1.212946
O6	C28	1.425905
O6	C25	1.322212
O7	C29	1.426447
O7	C26	1.321873
N8	C14	1.416683
N8	H30	1.019299
N9	C21	1.451949
N9	C22	1.451336
N9	C16	1.337543
N10	C23	1.368597
N10	H35	1.030602
N11	C24	1.379760
N11	C23	1.375680
N11	H49	1.011562
N12	C25	1.325900
N12	C24	1.320056
N13	C26	1.329789
N13	C24	1.321837
C14	C15	1.399471
C14	C17	1.387706
C15	C16	1.494281
C15	C18	1.391710
C17	C19	1.385410
C17	H31	1.080275
C18	C20	1.385211
C18	H32	1.082108
C19	C20	1.386698
C19	H33	1.081532
C20	H34	1.081218
C21	H38	1.091676
C21	H36	1.087737
C21	H37	1.086399
C22	H39	1.090387
C22	H40	1.090372
C22	H41	1.083611
C25	C27	1.389958
C26	C27	1.383508
C27	H42	1.079943
C28	H45	1.089405
C28	H43	1.089368
C28	H44	1.086329
C29	H48	1.090077
C29	H47	1.089955
C29	H46	1.086210

Solvation input


CPCM Dielectric	-0.05410270Eh
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	-1800.02079951	Eh
Nuclear Repulsion	3194.16738741	Eh
Electronic Energy	-4994.18818692	Eh
One Electron Energy	-8817.77780638	Eh
Two Electron Energy	3823.58961946	Eh
Potential Energy	-3593.39686254	Eh
Kinetic Energy	1793.37606303	Eh
Virial Ratio	2.00370516
Dispersion correction	-0.028450233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.14052	1.67463	-2.46589
y	-1.87557	1.05827	-0.81730
z	-18.60666	15.16054	-3.44611
μ [Debye]			10.96935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02079951	Eh
Final Single Point Energy	-1800.04924974
CPCM Dielectric	-0.0541027	Eh
Nuclear Repulsion	3194.16738741	Eh
Dispersion correction	-0.028450233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License