orthosulfamuron_CONF383_gas

Title:	orthosulfamuron_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425917
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_CONF383_gas
S	1.785401	0.668961	2.046425
O	1.913405	2.073444	1.748968
O	2.091863	0.114339	3.331269
O	0.061236	-1.956211	-1.123894
O	0.238660	-1.884722	2.122939
O	-5.547325	-0.164861	-0.933687
O	-2.245465	3.097126	-0.738516
N	2.706616	-0.176377	0.941519
N	2.035779	-2.890609	-0.525694
N	0.198026	0.340370	1.641879
N	-1.662869	-0.998785	1.285178
N	-3.601195	-0.583841	0.177015
N	-1.938672	1.085298	0.293107
C	2.625353	0.193419	-0.423268
C	1.969291	-0.601438	-1.366533
C	1.267345	-1.876217	-1.003195
C	3.220851	1.385862	-0.824734
C	1.890517	-0.171005	-2.686563
C	3.142801	1.796583	-2.143570
C	2.474210	1.020314	-3.079245
C	1.385990	-4.114131	-0.105017
C	3.459259	-3.004648	-0.758373
C	-0.348524	-0.913687	1.709806
C	-2.422095	-0.119364	0.551444
C	-4.355506	0.241043	-0.531310
C	-2.700124	1.895630	-0.432748
C	-3.956314	1.525866	-0.883672
C	-5.962188	-1.478207	-0.594467
C	-0.928914	3.452082	-0.338884
H	2.651912	-1.172071	1.134170
H	3.748767	1.984252	-0.097044
H	1.360460	-0.779626	-3.407506
H	3.612220	2.724532	-2.441506
H	2.410087	1.340134	-4.110461
H	-0.336175	1.061280	1.143837
H	1.277541	-4.816790	-0.935613
H	0.405931	-3.901050	0.306476
H	1.987444	-4.586344	0.670937
H	3.668794	-3.782773	-1.497861
H	3.882249	-2.075654	-1.129432
H	3.978683	-3.273583	0.163170
H	-4.577474	2.184605	-1.470467
H	-6.954501	-1.591703	-1.022950
H	-6.013989	-1.620754	0.485278
H	-5.296297	-2.233577	-1.012572
H	-0.768666	4.456858	-0.720039
H	-0.178890	2.783751	-0.765393
H	-0.817908	3.463265	0.746296
H	-2.044415	-1.931056	1.337115

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	1.670745
S1	N8	1.668547
S1	O2	1.441332
S1	O3	1.432602
O4	C16	1.214770
O5	C23	1.207631
O6	C28	1.418471
O6	C25	1.321778
O7	C29	1.420917
O7	C26	1.320531
N8	C14	1.416332
N8	H30	1.015635
N9	C21	1.447826
N9	C22	1.446872
N9	C16	1.359224
N10	C23	1.369668
N10	H35	1.026220
N11	C23	1.383855
N11	C24	1.374107
N11	H49	1.008664
N12	C25	1.323308
N12	C24	1.321443
N13	C26	1.327898
N13	C24	1.323498
C14	C15	1.397127
C14	C17	1.392018
C15	C16	1.499935
C15	C18	1.390668
C17	C19	1.383514
C17	H31	1.079953
C18	C20	1.383524
C18	H32	1.082192
C19	C20	1.387478
C19	H33	1.081762
C20	H34	1.081574
C21	H36	1.093335
C21	H38	1.089420
C21	H37	1.084087
C22	H39	1.093721
C22	H41	1.091498
C22	H40	1.086110
C25	C27	1.390785
C26	C27	1.384944
C27	H42	1.078937
C28	H44	1.090345
C28	H45	1.090324
C28	H43	1.086814
C29	H47	1.091381
C29	H48	1.090900
C29	H46	1.086524

Total SCF energy

	Value	Units
Total Energy	-1799.99119997	Eh
Nuclear Repulsion	3288.41765971	Eh
Electronic Energy	-5088.40885968	Eh
One Electron Energy	-9005.36157979	Eh
Two Electron Energy	3916.95272010	Eh
Potential Energy	-3593.43317497	Eh
Kinetic Energy	1793.44197499	Eh
Virial Ratio	2.00365176
Dispersion correction	-0.031455985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60448	-2.79997	-0.19549
y	-9.97615	9.34473	-0.63142
z	-12.78185	10.81018	-1.97167
μ [Debye]			5.28571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99119997	Eh
Final Single Point Energy	-1800.02265596
Nuclear Repulsion	3288.41765971	Eh
Dispersion correction	-0.031455985	Eh

Report data

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