orthosulfamuron_CONF397_gas

Title:	orthosulfamuron_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425911
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_CONF397_gas
S	1.794188	1.061039	1.977774
O	1.686599	2.468123	1.684768
O	2.337062	0.561269	3.205379
O	0.215380	-2.075583	-0.915151
O	0.610713	-1.673963	2.291565
O	-5.243315	-1.030185	-0.991372
O	-2.499160	2.715836	-0.875706
N	2.681554	0.346561	0.752330
N	2.405205	-2.479571	-0.504295
N	0.231643	0.510330	1.760652
N	-1.414676	-1.098929	1.469149
N	-3.328702	-1.063019	0.245449
N	-1.952283	0.850406	0.320493
C	2.316114	0.633029	-0.585027
C	1.705868	-0.321508	-1.405007
C	1.371435	-1.703920	-0.930858
C	2.568718	1.906769	-1.087872
C	1.318303	0.030854	-2.693458
C	2.187611	2.238223	-2.376360
C	1.555036	1.302951	-3.182736
C	2.096900	-3.783648	0.047172
C	3.769682	-2.311494	-0.959976
C	-0.119479	-0.812405	1.866774
C	-2.258651	-0.396837	0.640268
C	-4.155494	-0.415772	-0.559750
C	-2.781704	1.481015	-0.502889
C	-3.936267	0.889288	-0.987504
C	-5.462686	-2.372953	-0.589833
C	-1.272548	3.294333	-0.451681
H	2.824573	-0.637301	0.961842
H	3.067462	2.633277	-0.463877
H	0.821338	-0.705324	-3.311589
H	2.391189	3.231875	-2.752738
H	1.251587	1.561784	-4.188054
H	-0.412595	1.117371	1.239544
H	1.204202	-3.734349	0.661411
H	2.926485	-4.101918	0.676589
H	1.948696	-4.531827	-0.735579
H	4.028379	-3.078029	-1.695980
H	3.919667	-1.342405	-1.427403
H	4.467600	-2.400923	-0.125994
H	-4.612590	1.401633	-1.654015
H	-5.559958	-2.461688	0.492561
H	-4.658152	-3.030223	-0.920956
H	-6.394310	-2.671624	-1.063318
H	-1.217464	3.391432	0.633502
H	-1.248197	4.285980	-0.895473
H	-0.410692	2.724485	-0.803298
H	-1.650539	-2.076446	1.553290

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	N8	1.673204
S1	N10	1.670919
S1	O2	1.441289
S1	O3	1.432305
O4	C16	1.214431
O5	C23	1.206611
O6	C28	1.418585
O6	C25	1.321800
O7	C29	1.420927
O7	C26	1.320457
N8	C14	1.415674
N8	H30	1.016038
N9	C21	1.449063
N9	C22	1.448341
N9	C16	1.360982
N10	C23	1.372653
N10	H35	1.027178
N11	C23	1.384824
N11	C24	1.375598
N11	H49	1.009084
N12	C25	1.323200
N12	C24	1.320867
N13	C26	1.327993
N13	C24	1.323530
C14	C15	1.398538
C14	C17	1.392507
C15	C16	1.499242
C15	C18	1.390853
C17	C19	1.383946
C17	H31	1.079782
C18	C20	1.383353
C18	H32	1.082136
C19	C20	1.387489
C19	H33	1.081873
C20	H34	1.081545
C21	H38	1.092902
C21	H37	1.088886
C21	H36	1.084726
C22	H39	1.093710
C22	H41	1.091152
C22	H40	1.086332
C25	C27	1.390761
C26	C27	1.384922
C27	H42	1.078956
C28	H44	1.090377
C28	H43	1.090373
C28	H45	1.086883
C29	H48	1.091401
C29	H46	1.090910
C29	H47	1.086696

Total SCF energy

	Value	Units
Total Energy	-1799.99006009	Eh
Nuclear Repulsion	3324.62333850	Eh
Electronic Energy	-5124.61339859	Eh
One Electron Energy	-9077.62304166	Eh
Two Electron Energy	3953.00964307	Eh
Potential Energy	-3593.42884579	Eh
Kinetic Energy	1793.43878570	Eh
Virial Ratio	2.00365291
Dispersion correction	-0.032931855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.24107	-3.46725	-0.22617
y	-9.53459	8.87898	-0.65561
z	-13.43488	11.31222	-2.12265
μ [Debye]			5.67603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99006009	Eh
Final Single Point Energy	-1800.02299194
Nuclear Repulsion	3324.6233385	Eh
Dispersion correction	-0.032931855	Eh

Report data

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