cyclosulfamuron_CONF157_gas

Title:	cyclosulfamuron_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428230
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF157_gas
S	-1.910881	0.848282	0.719629
O	-2.901511	-3.076055	-0.711053
O	-2.028695	-0.525388	1.138021
O	-2.577095	1.926760	1.390237
O	-0.225684	3.124597	-0.272374
O	2.575223	-1.992255	2.050907
O	6.040307	0.983684	1.212090
N	-2.351766	0.958634	-0.879253
N	-0.254424	1.084215	0.735934
N	1.736737	2.216907	0.379856
N	2.129991	0.092893	1.238057
N	3.885732	1.606184	0.798694
C	-4.380424	-1.245742	-0.870374
C	-5.074945	-1.430514	0.454818
C	-5.617872	-2.102633	-0.746441
C	-3.086572	-1.939552	-1.078698
C	-2.023011	-1.249206	-1.885676
C	-1.716316	0.112174	-1.821388
C	-1.316755	-2.043218	-2.788107
C	-0.765496	0.657575	-2.679346
C	-0.382567	-1.498994	-3.650893
C	-0.116543	-0.138784	-3.605851
C	0.356840	2.202621	0.249236
C	2.612934	1.255080	0.831341
C	3.010077	-0.815378	1.648367
C	4.751879	0.694514	1.217447
C	4.372986	-0.566246	1.664876
C	1.178939	-2.264800	2.008187
C	6.446385	2.264795	0.757021
H	-4.497929	-0.284039	-1.348733
H	-4.557211	-2.033149	1.188145
H	-5.589178	-0.568466	0.857648
H	-6.520642	-1.714906	-1.199446
H	-5.486101	-3.172496	-0.835012
H	-1.531099	-3.102811	-2.822002
H	-0.529755	1.712365	-2.610091
H	-2.393870	1.934493	-1.154712
H	0.132912	-2.133202	-4.359392
H	0.608316	0.301431	-4.277464
H	2.173626	3.063559	0.047993
H	5.089870	-1.300460	1.998372
H	1.068121	-3.282924	2.369557
H	0.780163	-2.201683	0.994955
H	0.612811	-1.594411	2.655977
H	6.028300	3.063573	1.370171
H	6.158342	2.435734	-0.280564
H	7.529919	2.274394	0.838714
H	0.341362	0.319446	1.072012

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	N9	1.673254
S1	N8	1.662222
S1	O3	1.440799
S1	O4	1.434110
O2	C16	1.208739
O5	C23	1.208905
O6	C28	1.423276
O6	C25	1.317640
O7	C29	1.418884
O7	C26	1.320490
N8	C18	1.417007
N8	H37	1.014865
N9	C23	1.364313
N9	H48	1.026051
N10	C23	1.386139
N10	C24	1.377197
N10	H40	1.008873
N11	C25	1.329610
N11	C24	1.322623
N12	C26	1.325408
N12	C24	1.320740
C13	C15	1.510265
C13	C14	1.507526
C13	C16	1.482843
C13	H30	1.080513
C14	C15	1.479708
C14	H32	1.081589
C14	H31	1.081197
C15	H33	1.081915
C15	H34	1.081580
C16	C17	1.502981
C17	C18	1.396979
C17	C19	1.394143
C18	C20	1.391982
C19	C21	1.383216
C19	H35	1.081587
C20	C22	1.383380
C20	H36	1.083029
C21	C22	1.386712
C21	H38	1.081623
C22	H39	1.081792
C25	C27	1.385590
C26	C27	1.390420
C27	H41	1.078987
C28	H43	1.090709
C28	H44	1.090667
C28	H42	1.086023
C29	H45	1.090318
C29	H46	1.090308
C29	H47	1.086652

Total SCF energy

	Value	Units
Total Energy	-1782.70290743	Eh
Nuclear Repulsion	3145.46252766	Eh
Electronic Energy	-4928.16543509	Eh
One Electron Energy	-8695.17791705	Eh
Two Electron Energy	3767.01248196	Eh
Potential Energy	-3558.91442849	Eh
Kinetic Energy	1776.21152105	Eh
Virial Ratio	2.00365462
Dispersion correction	-0.027806269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59086	2.64435	2.05349
y	-6.47535	6.85664	0.38129
z	-5.20351	4.21009	-0.99342
μ [Debye]			5.87870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70290743	Eh
Final Single Point Energy	-1782.7307137
Nuclear Repulsion	3145.46252766	Eh
Dispersion correction	-0.027806269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License