orthosulfamuron_CONF378_gas

Title:	orthosulfamuron_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425922
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_CONF378_gas
S	1.778317	0.651192	2.004625
O	1.917604	2.050858	1.690572
O	2.049045	0.112529	3.304684
O	0.050405	-1.683680	-1.241935
O	0.264763	-1.913540	2.011363
O	-5.621810	-0.167423	-0.830987
O	-2.349838	3.124147	-0.635727
N	2.724756	-0.209068	0.937568
N	1.904265	-2.869562	-0.697770
N	0.199179	0.318553	1.572759
N	-1.665055	-1.023296	1.246318
N	-3.638420	-0.597601	0.207335
N	-1.989743	1.085289	0.323110
C	2.751497	0.183093	-0.423312
C	2.098905	-0.547825	-1.417721
C	1.257021	-1.752305	-1.112089
C	3.461570	1.329668	-0.765643
C	2.148305	-0.104511	-2.734629
C	3.507852	1.756302	-2.080497
C	2.850640	1.039429	-3.069931
C	1.148480	-4.043807	-0.322921
C	3.332597	-3.069704	-0.775949
C	-0.339418	-0.937949	1.632434
C	-2.453306	-0.131184	0.560207
C	-4.421713	0.239113	-0.454040
C	-2.780965	1.907945	-0.355268
C	-4.045975	1.537502	-0.780487
C	-6.014857	-1.492614	-0.513427
C	-1.031154	3.487606	-0.251651
H	2.645817	-1.203758	1.121821
H	3.980170	1.878799	0.006544
H	1.623589	-0.662590	-3.499161
H	4.065383	2.648094	-2.333135
H	2.885032	1.370122	-4.099068
H	-0.347729	1.047576	1.101529
H	1.279084	-4.838162	-1.062131
H	0.094656	-3.803764	-0.249477
H	1.488738	-4.410952	0.645578
H	3.843827	-2.187102	-1.148383
H	3.747023	-3.322640	0.202968
H	3.562619	-3.895966	-1.453649
H	-4.691121	2.206565	-1.328331
H	-6.033600	-1.662783	0.563414
H	-5.355154	-2.230907	-0.969919
H	-7.018322	-1.604796	-0.915382
H	-0.280006	2.846782	-0.715892
H	-0.897612	3.463938	0.830791
H	-0.894853	4.506935	-0.601993
H	-2.041734	-1.957569	1.292861

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	1.670579
S1	N8	1.665654
S1	O2	1.441213
S1	O3	1.433040
O4	C16	1.215521
O5	C23	1.208470
O6	C28	1.418260
O6	C25	1.321966
O7	C29	1.420755
O7	C26	1.320483
N8	C14	1.416510
N8	H30	1.014687
N9	C21	1.445882
N9	C22	1.444403
N9	C16	1.356041
N10	C23	1.368373
N10	H35	1.025983
N11	C23	1.383359
N11	C24	1.374028
N11	H49	1.008424
N12	C25	1.323274
N12	C24	1.321574
N13	C26	1.327777
N13	C24	1.323220
C14	C15	1.396054
C14	C17	1.391412
C15	C16	1.500984
C15	C18	1.390401
C17	C19	1.383112
C17	H31	1.080168
C18	C20	1.383583
C18	H32	1.082261
C19	C20	1.387377
C19	H33	1.081647
C20	H34	1.081510
C21	H36	1.092927
C21	H38	1.090212
C21	H37	1.083310
C22	H41	1.093113
C22	H40	1.092705
C22	H39	1.085840
C25	C27	1.390525
C26	C27	1.385023
C27	H42	1.078884
C28	H43	1.090365
C28	H44	1.090261
C28	H45	1.086782
C29	H46	1.091054
C29	H47	1.090905
C29	H48	1.086439

Total SCF energy

	Value	Units
Total Energy	-1799.99143051	Eh
Nuclear Repulsion	3279.31306228	Eh
Electronic Energy	-5079.30449279	Eh
One Electron Energy	-8987.26074271	Eh
Two Electron Energy	3907.95624992	Eh
Potential Energy	-3593.44352990	Eh
Kinetic Energy	1793.45209939	Eh
Virial Ratio	2.00364623
Dispersion correction	-0.031130517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19927	-2.39763	-0.19837
y	-10.20674	9.46652	-0.74021
z	-12.52021	10.62478	-1.89544
μ [Debye]			5.19668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99143051	Eh
Final Single Point Energy	-1800.02256102
Nuclear Repulsion	3279.31306228	Eh
Dispersion correction	-0.031130517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License