orthosulfamuron_CONF417_gas

Title:	orthosulfamuron_CONF417_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425905
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_gas
S	0.392564	-2.272387	0.963659
O	1.094688	-2.285409	2.215765
O	-0.661146	-3.204961	0.651177
O	1.474829	-1.058624	-2.677889
O	1.369328	0.599222	1.084563
O	-4.754625	-0.527376	0.152817
O	-4.435720	4.076420	0.667093
N	1.489157	-2.361379	-0.250877
N	2.317851	1.005210	-2.346784
N	-0.400141	-0.798682	0.776829
N	-0.688030	1.502600	0.893620
N	-2.726128	0.449423	0.523732
N	-2.556710	2.789359	0.781454
C	2.806352	-1.863387	-0.192421
C	3.228031	-0.891111	-1.106835
C	2.262106	-0.324353	-2.094680
C	3.712248	-2.395584	0.716006
C	4.571818	-0.532254	-1.138946
C	5.034237	-1.987812	0.700749
C	5.475575	-1.071330	-0.241240
C	1.500702	1.544668	-3.410628
C	2.895628	1.996974	-1.465597
C	0.185558	0.420564	0.934973
C	-2.050717	1.568979	0.726252
C	-4.040113	0.561519	0.359545
C	-3.867787	2.884522	0.618819
C	-4.689191	1.784934	0.396953
C	-4.093734	-1.785659	0.108359
C	-3.615820	5.208193	0.909407
H	1.074607	-2.308469	-1.179614
H	3.383904	-3.144594	1.420707
H	4.914975	0.178229	-1.880294
H	5.729207	-2.412984	1.412397
H	6.516766	-0.781509	-0.279403
H	-1.413007	-0.827852	0.630071
H	0.550350	1.931396	-3.031162
H	1.286700	0.784011	-4.154676
H	2.033901	2.365974	-3.891288
H	2.136715	2.741586	-1.214568
H	3.234969	1.558478	-0.534477
H	3.729621	2.516606	-1.943410
H	-5.756119	1.877339	0.265421
H	-3.355666	-1.830829	-0.693217
H	-4.872344	-2.518325	-0.083630
H	-3.604643	-2.025082	1.053299
H	-2.866482	5.340748	0.128517
H	-3.107005	5.141163	1.871404
H	-4.288574	6.061592	0.914187
H	-0.238877	2.393860	1.038769

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	1.683773
S1	N8	1.638760
S1	O3	1.441403
S1	O2	1.435589
O4	C16	1.224374
O5	C23	1.206486
O6	C28	1.421981
O6	C25	1.318695
O7	C29	1.418401
O7	C26	1.321173
N8	C14	1.409403
N8	H30	1.018432
N9	C22	1.447036
N9	C21	1.445860
N9	C16	1.354401
N10	C23	1.361842
N10	H35	1.023859
N11	C23	1.391283
N11	C24	1.374530
N11	H49	1.008539
N12	C25	1.328939
N12	C24	1.323102
N13	C26	1.324549
N13	C24	1.322272
C14	C15	1.399745
C14	C17	1.388928
C15	C16	1.493340
C15	C18	1.391249
C17	C19	1.383534
C17	H31	1.079550
C18	C20	1.383205
C18	H32	1.082654
C19	C20	1.386384
C19	H33	1.081757
C20	H34	1.081449
C21	H36	1.093948
C21	H38	1.090816
C21	H37	1.085359
C22	H41	1.092642
C22	H39	1.092434
C22	H40	1.083705
C25	C27	1.385441
C26	C27	1.390332
C27	H42	1.078969
C28	H45	1.090617
C28	H43	1.090554
C28	H44	1.086229
C29	H46	1.090352
C29	H47	1.090332
C29	H48	1.086697

Total SCF energy

	Value	Units
Total Energy	-1799.99358856	Eh
Nuclear Repulsion	3186.05604032	Eh
Electronic Energy	-4986.04962887	Eh
One Electron Energy	-8800.59025219	Eh
Two Electron Energy	3814.54062331	Eh
Potential Energy	-3593.44321428	Eh
Kinetic Energy	1793.44962572	Eh
Virial Ratio	2.00364881
Dispersion correction	-0.028184400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70205	-4.97828	-0.27623
y	15.87113	-13.36826	2.50287
z	-9.92938	9.27130	-0.65809
μ [Debye]			6.61538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99358856	Eh
Final Single Point Energy	-1800.02177296
Nuclear Repulsion	3186.05604032	Eh
Dispersion correction	-0.028184400	Eh

Report data

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