cyclosulfamuron_CONF23_gas

Title:	cyclosulfamuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428221
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_CONF23_gas
S	-1.196720	2.475038	-0.599701
O	-1.990081	-0.873557	0.957006
O	-1.175830	3.294494	0.585823
O	-1.228149	3.012211	-1.928041
O	0.115257	0.302052	-2.326913
O	2.210788	1.388922	3.508443
O	4.604410	-2.294047	2.004226
N	-2.486434	1.452352	-0.419129
N	0.179602	1.532803	-0.401337
N	1.675851	-0.199988	-0.780886
N	1.933939	0.633407	1.372861
N	3.144097	-1.241602	0.604366
C	-1.111098	-2.611237	-0.360949
C	-1.258881	-3.748757	0.628516
C	-0.030060	-2.925726	0.639796
C	-1.929317	-1.391747	-0.143028
C	-2.648098	-0.827057	-1.313005
C	-2.869074	0.552864	-1.438124
C	-3.100794	-1.672329	-2.323583
C	-3.492094	1.054246	-2.571756
C	-3.740988	-1.172106	-3.441810
C	-3.919620	0.196987	-3.569817
C	0.600022	0.549461	-1.253906
C	2.270044	-0.259285	0.455489
C	2.522182	0.527641	2.560012
C	3.726028	-1.330096	1.790658
C	3.454110	-0.458917	2.839419
C	1.241128	2.392503	3.235297
C	4.882448	-3.201617	0.950892
H	-0.911007	-2.879523	-1.389468
H	-1.970805	-3.607189	1.430922
H	-1.219526	-4.753229	0.228953
H	0.886447	-3.345509	0.247468
H	0.101861	-2.226803	1.455112
H	-2.962863	-2.741478	-2.227267
H	-3.649166	2.119186	-2.659673
H	-2.494497	1.032406	0.506736
H	-4.094471	-1.845326	-4.210646
H	-4.408541	0.601183	-4.445927
H	1.974221	-0.919187	-1.422036
H	3.932293	-0.545986	3.802715
H	1.154010	2.971792	4.150024
H	0.268461	1.964417	2.990337
H	1.551964	3.050827	2.423411
H	5.296485	-2.696117	0.078158
H	3.991404	-3.750542	0.643743
H	5.615941	-3.897482	1.349222
H	0.641080	1.585964	0.512375

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	1.679708
S1	N8	1.655855
S1	O3	1.441323
S1	O4	1.433189
O2	C16	1.217492
O5	C23	1.203143
O6	C28	1.421979
O6	C25	1.318443
O7	C29	1.417921
O7	C26	1.321502
N8	C18	1.412035
N8	H37	1.016684
N9	C23	1.367695
N9	H48	1.025016
N10	C23	1.393854
N10	C24	1.373028
N10	H40	1.008635
N11	C25	1.329114
N11	C24	1.323419
N12	C26	1.324297
N12	C24	1.323284
C13	C14	1.514870
C13	C15	1.506332
C13	C16	1.484631
C13	H30	1.081603
C14	C15	1.479023
C14	H31	1.082004
C14	H32	1.081741
C15	H34	1.081960
C15	H33	1.081723
C16	C17	1.484711
C17	C18	1.403092
C17	C19	1.393085
C18	C20	1.387321
C19	C21	1.382209
C19	H35	1.082304
C20	C22	1.383401
C20	H36	1.080045
C21	C22	1.386618
C21	H38	1.081334
C22	H39	1.081659
C25	C27	1.385588
C26	C27	1.390249
C27	H41	1.078971
C28	H43	1.090571
C28	H44	1.090490
C28	H42	1.086228
C29	H46	1.090696
C29	H45	1.090239
C29	H47	1.086695

Total SCF energy

	Value	Units
Total Energy	-1782.70237458	Eh
Nuclear Repulsion	3216.67590895	Eh
Electronic Energy	-4999.37828353	Eh
One Electron Energy	-8837.73291465	Eh
Two Electron Energy	3838.35463112	Eh
Potential Energy	-3558.91739806	Eh
Kinetic Energy	1776.21502348	Eh
Virial Ratio	2.00365235
Dispersion correction	-0.030356209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42955	-2.57779	0.85175
y	-18.42984	16.05453	-2.37531
z	3.54423	-3.21586	0.32838
μ [Debye]			6.46807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70237458	Eh
Final Single Point Energy	-1782.73273079
Nuclear Repulsion	3216.67590895	Eh
Dispersion correction	-0.030356209	Eh

Report data

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