cloransulam-methyl_CONF144_gas

Title:	cloransulam-methyl_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430679
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_CONF144_gas
Cl	0.775820	1.804114	-1.569922
S	1.245408	0.160156	2.016031
F	-4.748976	3.240378	-0.848734
O	-3.098854	-0.971116	-0.906312
O	1.194024	-1.261992	2.236938
O	1.682862	1.111863	2.999796
O	3.945409	-1.581267	1.286016
O	3.132199	-3.574106	0.696451
N	-2.057420	0.603372	0.300021
N	2.177215	0.436252	0.661639
N	-1.059561	-0.188635	0.711862
N	-0.806192	1.914273	1.524526
N	-3.947856	1.161939	-0.884732
C	-0.359681	0.653991	1.428337
C	-1.899525	1.881122	0.795603
C	2.015475	-0.350331	-0.489222
C	2.460904	-1.675939	-0.543519
C	-3.081719	0.271295	-0.529708
C	1.374527	0.179696	-1.612815
C	-2.853404	2.848493	0.430370
C	2.227628	-2.429875	-1.688334
C	1.192768	-0.559082	-2.766634
C	-3.822918	2.404652	-0.413865
C	1.615141	-1.875909	-2.796702
C	3.189427	-2.383282	0.558575
C	-4.098786	-1.397925	-1.847573
C	-3.720978	-1.035776	-3.265101
C	4.593831	-2.167762	2.407117
H	2.351213	1.423189	0.514276
H	-2.789934	3.864763	0.784562
H	2.549462	-3.461375	-1.705655
H	0.709261	-0.109175	-3.622612
H	1.464851	-2.469113	-3.688089
H	-4.135927	-2.477056	-1.714275
H	-5.067389	-0.978785	-1.573173
H	-3.726090	0.041398	-3.422327
H	-2.738269	-1.428970	-3.523466
H	-4.446660	-1.473542	-3.950714
H	5.109802	-1.354213	2.909093
H	5.314755	-2.926928	2.103275
H	3.871253	-2.616119	3.088643

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	1.731769
S2	N10	1.666995
S2	O6	1.436978
S2	O5	1.440120
S2	C14	1.779204
F3	C23	1.321035
O4	C18	1.298349
O4	C26	1.438055
O7	C25	1.320571
O7	C28	1.421723
O8	C25	1.200144
N9	C18	1.359380
N9	C15	1.379557
N9	N11	1.338884
N10	C16	1.403337
N10	H29	1.012934
N11	C14	1.308888
N12	C14	1.340498
N12	C15	1.314460
N13	C18	1.292084
N13	C23	1.334789
C15	C20	1.406800
C16	C19	1.397929
C16	C17	1.399497
C17	C25	1.498563
C17	C21	1.390481
C19	C22	1.382074
C20	H30	1.078093
C20	C23	1.360031
C21	H31	1.080680
C21	C24	1.382208
C22	C24	1.383234
C22	H32	1.081154
C24	H33	1.081226
C26	H35	1.090489
C26	H34	1.087967
C26	C27	1.511051
C27	H37	1.089528
C27	H36	1.088600
C27	H38	1.090100
C28	H40	1.090130
C28	H41	1.089780
C28	H39	1.086309

Total SCF energy

	Value	Units
Total Energy	-2187.66934585	Eh
Nuclear Repulsion	3237.58322002	Eh
Electronic Energy	-5425.25256586	Eh
One Electron Energy	-9444.03211103	Eh
Two Electron Energy	4018.77954517	Eh
Potential Energy	-4368.75136050	Eh
Kinetic Energy	2181.08201466	Eh
Virial Ratio	2.00302021
Dispersion correction	-0.024937523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14991	-3.25171	-1.10180
y	-18.68280	18.81833	0.13553
z	-9.73209	7.45506	-2.27703
μ [Debye]			6.43893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66934585	Eh
Final Single Point Energy	-2187.69428337
Nuclear Repulsion	3237.58322002	Eh
Dispersion correction	-0.024937523	Eh

Report data

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