cloransulam-methyl_CONF12_gas

Title:	cloransulam-methyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430684
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_CONF12_gas
Cl	4.576982	1.298897	0.337459
S	1.398884	0.851227	2.056831
F	-5.169913	-1.563877	-0.126724
O	-2.256969	1.441373	-1.838055
O	1.419478	0.494878	3.449543
O	1.802061	2.130466	1.542324
O	0.855705	-2.626518	0.464046
O	-0.619635	-1.911379	-1.052598
N	-1.829808	0.505154	0.153003
N	2.289593	-0.325920	1.271606
N	-0.637182	1.091591	0.320800
N	-1.068897	-0.353177	2.014790
N	-3.752658	-0.067262	-0.971365
C	-0.246060	0.540501	1.441873
C	-2.087697	-0.372489	1.182013
C	2.418837	-0.261750	-0.130098
C	1.544642	-0.928101	-1.000467
C	-2.659055	0.619136	-0.918062
C	3.426718	0.533253	-0.677485
C	-3.285088	-1.106321	1.141391
C	1.656485	-0.754571	-2.373658
C	3.541138	0.689457	-2.050484
C	-4.038838	-0.900397	0.028659
C	2.650412	0.053181	-2.895300
C	0.465549	-1.846618	-0.538023
C	-3.065388	1.604074	-3.016619
C	-4.186407	2.592656	-2.796822
C	-0.097754	-3.552018	0.985934
H	2.137686	-1.245651	1.665945
H	-3.557097	-1.792367	1.927346
H	0.961442	-1.258870	-3.030537
H	4.331097	1.309788	-2.449708
H	2.739968	0.181844	-3.965120
H	-2.363681	1.966665	-3.765064
H	-3.446448	0.633864	-3.336442
H	-3.805163	3.555468	-2.458931
H	-4.708944	2.753532	-3.739916
H	-4.913490	2.225770	-2.074590
H	0.435175	-4.136204	1.730204
H	-0.479510	-4.209841	0.206543
H	-0.926955	-3.031702	1.461749

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	1.714476
S2	O5	1.437726
S2	C14	1.783414
S2	O6	1.436566
S2	N10	1.672010
F3	C23	1.320485
O4	C18	1.297742
O4	C26	1.438411
O7	C28	1.427586
O7	C25	1.328385
O8	C25	1.202749
N9	C18	1.359346
N9	C15	1.376817
N9	N11	1.339560
N10	H29	1.012168
N10	C16	1.409112
N11	C14	1.309000
N12	C15	1.315995
N12	C14	1.343114
N13	C18	1.292266
N13	C23	1.332689
C15	C20	1.404957
C16	C17	1.402064
C16	C19	1.395524
C17	C21	1.388623
C17	C25	1.490627
C19	C22	1.386585
C20	H30	1.078134
C20	C23	1.359675
C21	C24	1.382919
C21	H31	1.081153
C22	C24	1.382734
C22	H32	1.080845
C24	H33	1.081244
C26	C27	1.510725
C26	H34	1.088134
C26	H35	1.090321
C27	H36	1.089277
C27	H38	1.088519
C27	H37	1.090116
C28	H40	1.088999
C28	H39	1.085921
C28	H41	1.088441

Total SCF energy

	Value	Units
Total Energy	-2187.67023112	Eh
Nuclear Repulsion	3281.01532806	Eh
Electronic Energy	-5468.68555918	Eh
One Electron Energy	-9531.08571600	Eh
Two Electron Energy	4062.40015682	Eh
Potential Energy	-4368.75210883	Eh
Kinetic Energy	2181.08187771	Eh
Virial Ratio	2.00302068
Dispersion correction	-0.026886907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.08408	12.96694	-1.11714
y	-3.36248	2.25046	-1.11201
z	-17.02383	14.76292	-2.26092
μ [Debye]			7.00555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67023112	Eh
Final Single Point Energy	-2187.69711803
Nuclear Repulsion	3281.01532806	Eh
Dispersion correction	-0.026886907	Eh

Report data

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