orthosulfamuron_CONF439_gas

Title:	orthosulfamuron_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425895
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_CONF439_gas
S	1.518834	0.927639	2.014411
O	1.819804	2.315717	2.219635
O	1.248331	0.041293	3.121878
O	4.210357	1.048147	-1.175020
O	0.812950	1.845032	-0.785041
O	-5.709508	0.038875	-1.229287
O	-3.488310	-1.203078	2.654560
N	2.729809	0.332137	1.079559
N	2.883027	0.594416	-2.941630
N	0.131927	0.742203	1.088181
N	-1.314949	1.100003	-0.689845
N	-3.507588	0.569868	-0.962798
N	-2.385640	-0.063224	1.014184
C	2.620167	-0.872964	0.367954
C	2.900811	-0.899480	-1.005557
C	3.368149	0.339764	-1.703326
C	2.251465	-2.047851	1.017227
C	2.866000	-2.116968	-1.678244
C	2.183982	-3.240056	0.317495
C	2.505725	-3.285139	-1.030029
C	3.415397	1.738218	-3.650593
C	1.604313	0.129885	-3.428114
C	-0.044060	1.275538	-0.153716
C	-2.445800	0.507276	-0.178069
C	-4.612198	0.007458	-0.495096
C	-3.501329	-0.623449	1.469874
C	-4.680562	-0.621428	0.743257
C	-5.662578	0.683196	-2.492318
C	-2.282840	-1.199756	3.408110
H	3.276164	1.055598	0.616992
H	2.049611	-2.032858	2.078111
H	3.132528	-2.146743	-2.727317
H	1.905642	-4.145646	0.840028
H	2.486482	-4.222162	-1.569513
H	-0.662752	0.257492	1.515625
H	3.284855	1.582217	-4.721503
H	4.474089	1.860699	-3.443642
H	2.899939	2.659264	-3.366201
H	0.932428	0.979981	-3.567015
H	1.711000	-0.381652	-4.387446
H	1.131947	-0.550311	-2.727243
H	-5.587780	-1.073804	1.112747
H	-4.950352	0.204031	-3.164661
H	-5.399006	1.737079	-2.399917
H	-6.664644	0.594840	-2.903288
H	-2.512300	-1.726419	4.329929
H	-1.953479	-0.188269	3.648798
H	-1.475899	-1.719754	2.890179
H	-1.434859	1.515456	-1.601045

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	1.678034
S1	N8	1.641655
S1	O3	1.444044
S1	O2	1.435082
O4	C16	1.220749
O5	C23	1.207212
O6	C28	1.418661
O6	C25	1.320649
O7	C29	1.421621
O7	C26	1.318947
N8	C14	1.403806
N8	H30	1.017776
N9	C21	1.447180
N9	C22	1.444841
N9	C16	1.354100
N10	C23	1.362984
N10	H35	1.024289
N11	C23	1.390470
N11	C24	1.375523
N11	H49	1.008596
N12	C25	1.324845
N12	C24	1.321783
N13	C26	1.329010
N13	C24	1.323086
C14	C15	1.402140
C14	C17	1.392069
C15	C16	1.497001
C15	C18	1.391401
C17	C19	1.384027
C17	H31	1.080021
C18	C20	1.383692
C18	H32	1.082810
C19	C20	1.386136
C19	H33	1.081946
C20	H34	1.081400
C21	H38	1.093115
C21	H36	1.090058
C21	H37	1.085661
C22	H39	1.092422
C22	H40	1.092415
C22	H41	1.084904
C25	C27	1.390572
C26	C27	1.385123
C27	H42	1.078986
C28	H43	1.090372
C28	H44	1.090265
C28	H45	1.086664
C29	H48	1.090781
C29	H47	1.090649
C29	H46	1.086175

Total SCF energy

	Value	Units
Total Energy	-1799.99575510	Eh
Nuclear Repulsion	3207.05670596	Eh
Electronic Energy	-5007.05246106	Eh
One Electron Energy	-8842.07745700	Eh
Two Electron Energy	3835.02499595	Eh
Potential Energy	-3593.43794228	Eh
Kinetic Energy	1793.44218719	Eh
Virial Ratio	2.00365418
Dispersion correction	-0.028836053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79290	1.42262	-2.37028
y	-5.88452	4.37995	-1.50457
z	-18.33350	16.30630	-2.02719
μ [Debye]			8.80192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.9957551	Eh
Final Single Point Energy	-1800.02459115
Nuclear Repulsion	3207.05670596	Eh
Dispersion correction	-0.028836053	Eh

Report data

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