orthosulfamuron_CONF382_gas

Title:	orthosulfamuron_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425918
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_CONF382_gas
S	1.810706	0.635197	2.129045
O	1.935657	2.047258	1.869617
O	2.157297	0.038886	3.384227
O	-0.021542	-1.996345	-1.015617
O	0.216509	-1.902004	2.257421
O	-5.425598	-0.184483	-1.041504
O	-2.030209	2.983640	-0.905442
N	2.694477	-0.176828	0.965364
N	2.002013	-2.859829	-0.479915
N	0.211622	0.323075	1.761312
N	-1.659657	-0.994198	1.384031
N	-3.540308	-0.591544	0.173904
N	-1.836862	1.036458	0.267480
C	2.526712	0.217493	-0.384526
C	1.827589	-0.569626	-1.304053
C	1.183647	-1.871071	-0.930188
C	3.070157	1.432004	-0.794200
C	1.649769	-0.107385	-2.603685
C	2.895440	1.873115	-2.094033
C	2.179304	1.106939	-3.002695
C	1.400215	-4.100960	-0.037367
C	3.412306	-2.941955	-0.796967
C	-0.349394	-0.926672	1.827223
C	-2.364938	-0.138080	0.571933
C	-4.239059	0.210611	-0.613229
C	-2.538284	1.819932	-0.543003
C	-3.785426	1.459122	-1.025199
C	-5.891345	-1.465525	-0.649087
C	-0.709128	3.309344	-0.494835
H	2.652082	-1.177162	1.137105
H	3.632404	2.024492	-0.087771
H	1.084399	-0.709622	-3.302778
H	3.325288	2.818110	-2.398236
H	2.038026	1.451477	-4.018153
H	-0.302421	1.034143	1.227591
H	2.075534	-4.587895	0.664911
H	1.217771	-4.782315	-0.872569
H	0.462264	-3.907927	0.471701
H	3.594820	-3.714467	-1.549348
H	3.791011	-2.003200	-1.190910
H	3.991931	-3.198573	0.091393
H	-4.359402	2.096775	-1.679480
H	-5.232684	-2.260202	-1.000697
H	-6.870014	-1.574797	-1.109002
H	-5.987206	-1.548123	0.433901
H	-0.493399	4.275094	-0.943646
H	0.019739	2.578523	-0.849953
H	-0.625132	3.397109	0.589307
H	-2.061233	-1.916870	1.455496

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	1.671703
S1	N10	1.670245
S1	O2	1.441122
S1	O3	1.432199
O4	C16	1.214690
O5	C23	1.206892
O6	C28	1.418443
O6	C25	1.321890
O7	C29	1.421245
O7	C26	1.320499
N8	C14	1.416276
N8	H30	1.015855
N9	C21	1.448591
N9	C22	1.447824
N9	C16	1.360188
N10	C23	1.371478
N10	H35	1.026994
N11	C23	1.384835
N11	C24	1.374723
N11	H49	1.008808
N12	C25	1.323361
N12	C24	1.321193
N13	C26	1.327670
N13	C24	1.323290
C14	C15	1.397805
C14	C17	1.392193
C15	C16	1.499398
C15	C18	1.390802
C17	C19	1.383716
C17	H31	1.079910
C18	C20	1.383546
C18	H32	1.082157
C19	C20	1.387639
C19	H33	1.081815
C20	H34	1.081583
C21	H37	1.093203
C21	H36	1.089200
C21	H38	1.084511
C22	H39	1.093693
C22	H41	1.091330
C22	H40	1.086218
C25	C27	1.390785
C26	C27	1.384940
C27	H42	1.078950
C28	H43	1.090402
C28	H45	1.090355
C28	H44	1.086856
C29	H47	1.091538
C29	H48	1.090927
C29	H46	1.086574

Total SCF energy

	Value	Units
Total Energy	-1799.99041760	Eh
Nuclear Repulsion	3313.89759344	Eh
Electronic Energy	-5113.88801104	Eh
One Electron Energy	-9056.21948602	Eh
Two Electron Energy	3942.33147497	Eh
Potential Energy	-3593.43173953	Eh
Kinetic Energy	1793.44132193	Eh
Virial Ratio	2.00365169
Dispersion correction	-0.032616791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48906	-2.66312	-0.17406
y	-9.68547	9.07888	-0.60659
z	-13.45456	11.34916	-2.10540
μ [Debye]			5.58673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.9904176	Eh
Final Single Point Energy	-1800.02303439
Nuclear Repulsion	3313.89759344	Eh
Dispersion correction	-0.032616791	Eh

Report data

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