orthosulfamuron_CONF423_gas

Title:	orthosulfamuron_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425901
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_gas
S	1.399760	0.120924	1.989575
O	1.261610	1.330418	2.762090
O	1.583745	-1.166460	2.600160
O	2.452465	1.416642	-1.615724
O	0.396567	-1.622770	-0.285512
O	-6.069800	0.353760	-0.775537
O	-3.382843	2.801748	2.114596
N	2.604987	0.360985	0.907405
N	1.904790	-0.221648	-3.060129
N	-0.030940	0.129221	1.102140
N	-1.676524	-0.735388	-0.289389
N	-3.869012	-0.192902	-0.535327
N	-2.510741	1.051104	0.940066
C	3.322915	-0.660075	0.253330
C	3.336113	-0.721714	-1.145161
C	2.519585	0.238863	-1.945054
C	4.092075	-1.551532	0.990670
C	4.186805	-1.627125	-1.771900
C	4.889893	-2.481031	0.347619
C	4.959589	-2.507707	-1.036734
C	1.246234	0.733103	-3.923945
C	1.550050	-1.603162	-3.304890
C	-0.363027	-0.799096	0.163000
C	-2.723325	0.082662	0.064101
C	-4.895133	0.581369	-0.215459
C	-3.548586	1.821886	1.247770
C	-4.802121	1.633502	0.688686
C	-6.187337	-0.725826	-1.688173
C	-2.097463	3.000980	2.689328
H	2.495501	1.204183	0.345825
H	4.080612	-1.501729	2.069037
H	4.246114	-1.640330	-2.852767
H	5.485155	-3.166747	0.935555
H	5.613920	-3.206169	-1.540244
H	-0.753765	0.793596	1.393370
H	1.275071	0.362918	-4.949088
H	1.745983	1.696087	-3.887263
H	0.199264	0.879438	-3.642800
H	0.468170	-1.682186	-3.432993
H	2.025555	-1.978514	-4.214106
H	1.819933	-2.241918	-2.472326
H	-5.645964	2.257619	0.938835
H	-5.541495	-0.594247	-2.556775
H	-7.226375	-0.728363	-2.006420
H	-5.948545	-1.680573	-1.218829
H	-2.200234	3.860746	3.345123
H	-1.341153	3.216372	1.933662
H	-1.774288	2.141158	3.277255
H	-1.908487	-1.444380	-0.968114

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	1.683601
S1	N8	1.637466
S1	O2	1.441784
S1	O3	1.436670
O4	C16	1.224797
O5	C23	1.206891
O6	C28	1.418529
O6	C25	1.321112
O7	C29	1.422045
O7	C26	1.318707
N8	C14	1.409184
N8	H30	1.018991
N9	C22	1.447180
N9	C21	1.446175
N9	C16	1.354044
N10	C23	1.361631
N10	H35	1.024053
N11	C23	1.390679
N11	C24	1.374756
N11	H49	1.008536
N12	C25	1.324664
N12	C24	1.322062
N13	C26	1.328875
N13	C24	1.323022
C14	C15	1.399911
C14	C17	1.389235
C15	C16	1.493069
C15	C18	1.391491
C17	C19	1.383473
C17	H31	1.079577
C18	C20	1.383145
C18	H32	1.082574
C19	C20	1.386363
C19	H33	1.081763
C20	H34	1.081444
C21	H38	1.093893
C21	H36	1.090315
C21	H37	1.085556
C22	H40	1.092551
C22	H39	1.092300
C22	H41	1.083517
C25	C27	1.390364
C26	C27	1.385429
C27	H42	1.078966
C28	H43	1.090364
C28	H45	1.090343
C28	H44	1.086687
C29	H47	1.090610
C29	H48	1.090593
C29	H46	1.086198

Total SCF energy

	Value	Units
Total Energy	-1799.99346817	Eh
Nuclear Repulsion	3175.52814211	Eh
Electronic Energy	-4975.52161028	Eh
One Electron Energy	-8779.65442513	Eh
Two Electron Energy	3804.13281485	Eh
Potential Energy	-3593.44117219	Eh
Kinetic Energy	1793.44770402	Eh
Virial Ratio	2.00364982
Dispersion correction	-0.027942797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71701	1.22074	-1.49627
y	-3.22237	2.72381	-0.49856
z	-18.49731	16.54261	-1.95470
μ [Debye]			6.38402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99346817	Eh
Final Single Point Energy	-1800.02141097
Nuclear Repulsion	3175.52814211	Eh
Dispersion correction	-0.027942797	Eh

Report data

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