cloransulam-methyl_CONF11_gas

Title:	cloransulam-methyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430686
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF11_gas
Cl	4.681899	0.992995	0.988879
S	1.246609	0.454681	2.164245
F	-3.903279	1.730878	-2.895289
O	-3.592760	-1.288395	0.453925
O	0.879738	-0.295505	3.337579
O	1.876145	1.744354	2.196097
O	0.708900	-2.498085	-0.178279
O	-0.463839	-1.354731	-1.696935
N	-1.986690	0.264325	0.221184
N	2.191862	-0.585721	1.256240
N	-1.210971	-0.185700	1.217963
N	-0.247884	1.589388	0.187284
N	-3.766564	0.256392	-1.232994
C	-0.202414	0.649043	1.138950
C	-1.391029	1.334720	-0.410196
C	2.520062	-0.235993	-0.069813
C	1.733714	-0.626294	-1.163857
C	-3.160731	-0.259391	-0.216971
C	3.640587	0.561325	-0.302532
C	-2.048171	1.906618	-1.511768
C	2.043114	-0.179416	-2.441578
C	3.952730	0.988596	-1.584645
C	-3.212778	1.297135	-1.856607
C	3.149036	0.624846	-2.649493
C	0.534351	-1.504525	-1.043095
C	-4.861086	-1.860048	0.082499
C	-6.022655	-1.066281	0.634756
C	-0.396542	-3.372827	0.045660
H	1.909868	-1.548114	1.394387
H	-1.628910	2.745481	-2.043417
H	1.413057	-0.466797	-3.271765
H	4.826603	1.605530	-1.740025
H	3.391898	0.965994	-3.646394
H	-4.919361	-1.947480	-1.002861
H	-4.830983	-2.859299	0.511852
H	-5.954354	-0.962390	1.717052
H	-6.086235	-0.076502	0.186555
H	-6.950945	-1.591092	0.408174
H	-1.229835	-2.838400	0.498682
H	-0.036784	-4.131930	0.733665
H	-0.722609	-3.843657	-0.880771

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.714180
S2	O6	1.435474
S2	C14	1.785686
S2	O5	1.440169
S2	N10	1.673443
F3	C23	1.320524
O4	C18	1.302152
O4	C26	1.439929
O7	C28	1.427349
O7	C25	1.328735
O8	C25	1.202634
N9	C18	1.358172
N9	C15	1.378114
N9	N11	1.340832
N10	C16	1.410121
N10	H29	1.012327
N11	C14	1.311574
N12	C14	1.338650
N12	C15	1.314769
N13	C18	1.290492
N13	C23	1.333686
C15	C20	1.404409
C16	C17	1.402715
C16	C19	1.394794
C17	C21	1.388524
C17	C25	1.491424
C19	C22	1.387014
C20	H30	1.078017
C20	C23	1.358931
C21	H31	1.081097
C21	C24	1.383159
C22	H32	1.080928
C22	C24	1.382801
C24	H33	1.081284
C26	H34	1.090434
C26	H35	1.088004
C26	C27	1.511389
C27	H36	1.089414
C27	H38	1.090178
C27	H37	1.088388
C28	H40	1.085824
C28	H41	1.089163
C28	H39	1.088677

Total SCF energy

	Value	Units
Total Energy	-2187.67015046	Eh
Nuclear Repulsion	3274.59383036	Eh
Electronic Energy	-5462.26398082	Eh
One Electron Energy	-9518.26526204	Eh
Two Electron Energy	4056.00128122	Eh
Potential Energy	-4368.74683138	Eh
Kinetic Energy	2181.07668093	Eh
Virial Ratio	2.00302303
Dispersion correction	-0.027083300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95337	20.45495	-1.49843
y	-17.16901	15.61941	-1.54960
z	-5.21115	3.45692	-1.75423
μ [Debye]			7.06412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67015046	Eh
Final Single Point Energy	-2187.69723376
Nuclear Repulsion	3274.59383036	Eh
Dispersion correction	-0.027083300	Eh

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