orthosulfamuron_CONF437_gas

Title:	orthosulfamuron_CONF437_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425897
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_CONF437_gas
S	1.515874	0.967822	1.996364
O	1.812323	2.360062	2.179296
O	1.247576	0.098487	3.117790
O	4.205116	1.043561	-1.196810
O	0.808311	1.839266	-0.816853
O	-5.713839	0.025350	-1.229172
O	-3.489465	-1.159238	2.670745
N	2.729154	0.361280	1.071678
N	2.876605	0.554355	-2.953296
N	0.129693	0.763411	1.072776
N	-1.318947	1.094414	-0.709081
N	-3.511757	0.560331	-0.972296
N	-2.388092	-0.043680	1.012828
C	2.624102	-0.856602	0.381357
C	2.903218	-0.905825	-0.991836
C	3.364822	0.322912	-1.711666
C	2.261774	-2.021670	1.051568
C	2.873314	-2.134996	-1.643133
C	2.199244	-3.226267	0.372913
C	2.519388	-3.293345	-0.974123
C	3.403006	1.687795	-3.682938
C	1.598962	0.076522	-3.429536
C	-0.047810	1.278594	-0.176510
C	-2.449299	0.509220	-0.187642
C	-4.615972	0.004903	-0.495443
C	-3.503339	-0.597323	1.477557
C	-4.683178	-0.605975	0.751957
C	-5.668075	0.651389	-2.501424
C	-2.283619	-1.144405	3.423514
H	3.271480	1.078931	0.595551
H	2.061192	-1.989177	2.112305
H	3.138621	-2.181940	-2.691927
H	1.925718	-4.123892	0.911533
H	2.503869	-4.239758	-1.497107
H	-0.664333	0.284928	1.508382
H	3.273575	1.511461	-4.750824
H	4.460927	1.819826	-3.478061
H	2.882400	2.611048	-3.415599
H	0.922750	0.921188	-3.580292
H	1.705954	-0.449507	-4.380957
H	1.131167	-0.594809	-2.717170
H	-5.590049	-1.052974	1.128778
H	-6.670584	0.557239	-2.910038
H	-4.956563	0.162483	-3.167486
H	-5.404294	1.706450	-2.424415
H	-1.476745	-1.671633	2.912831
H	-2.512448	-1.657662	4.353019
H	-1.954586	-0.129382	3.649300
H	-1.439768	1.496253	-1.626240

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	1.678182
S1	N8	1.641641
S1	O3	1.444065
S1	O2	1.435158
O4	C16	1.220863
O5	C23	1.207201
O6	C28	1.418677
O6	C25	1.320639
O7	C29	1.421600
O7	C26	1.318954
N8	C14	1.403857
N8	H30	1.017761
N9	C21	1.447122
N9	C22	1.444819
N9	C16	1.354093
N10	C23	1.362951
N10	H35	1.024293
N11	C23	1.390447
N11	C24	1.375517
N11	H49	1.008590
N12	C25	1.324832
N12	C24	1.321783
N13	C26	1.329011
N13	C24	1.323092
C14	C15	1.402137
C14	C17	1.392066
C15	C16	1.497006
C15	C18	1.391382
C17	C19	1.384029
C17	H31	1.080024
C18	C20	1.383694
C18	H32	1.082848
C19	C20	1.386181
C19	H33	1.081970
C20	H34	1.081411
C21	H38	1.093113
C21	H36	1.090058
C21	H37	1.085635
C22	H39	1.092452
C22	H40	1.092408
C22	H41	1.084888
C25	C27	1.390574
C26	C27	1.385132
C27	H42	1.078989
C28	H44	1.090375
C28	H45	1.090259
C28	H43	1.086671
C29	H46	1.090785
C29	H48	1.090648
C29	H47	1.086174

Total SCF energy

	Value	Units
Total Energy	-1799.99577307	Eh
Nuclear Repulsion	3206.75137096	Eh
Electronic Energy	-5006.74714403	Eh
One Electron Energy	-8841.46754070	Eh
Two Electron Energy	3834.72039667	Eh
Potential Energy	-3593.43700284	Eh
Kinetic Energy	1793.44122978	Eh
Virial Ratio	2.00365473
Dispersion correction	-0.028826743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79673	1.42893	-2.36780
y	-6.19956	4.65664	-1.54292
z	-18.22373	16.22417	-1.99956
μ [Debye]			8.79965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99577307	Eh
Final Single Point Energy	-1800.02459981
Nuclear Repulsion	3206.75137096	Eh
Dispersion correction	-0.028826743	Eh

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