cloransulam-methyl_CONF57_gas

Title:	cloransulam-methyl_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430616
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_CONF57_gas
Cl	4.507198	-0.026969	1.634698
S	1.495940	1.862942	1.215277
F	-5.158255	1.077201	-1.777466
O	-2.488327	-1.675285	0.612367
O	1.734518	1.112008	2.417805
O	1.723270	3.274117	1.080991
O	-0.421607	-1.218382	-2.112774
O	0.725587	0.684243	-2.229697
N	-1.859042	0.451987	0.281500
N	2.346218	1.118683	-0.019699
N	-0.682403	0.341298	0.910775
N	-0.939002	2.423322	0.049550
N	-3.852558	-0.286794	-0.597439
C	-0.191668	1.543901	0.730212
C	-2.010474	1.720578	-0.240650
C	2.399452	-0.286979	-0.042464
C	1.534328	-1.070134	-0.825997
C	-2.780747	-0.526716	0.084114
C	3.343405	-0.931645	0.758579
C	-3.187271	1.993848	-0.963634
C	1.601187	-2.457561	-0.759683
C	3.393899	-2.315144	0.823679
C	-4.036731	0.939419	-1.093146
C	2.517685	-3.074950	0.071124
C	0.592048	-0.424807	-1.776296
C	-3.378128	-2.778251	0.373995
C	-2.775999	-3.989277	1.039168
C	-1.299589	-0.735860	-3.125882
H	2.166350	1.557354	-0.917282
H	-3.372696	2.966465	-1.390842
H	0.937657	-3.058876	-1.363284
H	4.129849	-2.789288	1.457724
H	2.563016	-4.153962	0.122341
H	-4.364091	-2.541247	0.777904
H	-3.488285	-2.923046	-0.702623
H	-1.790792	-4.216391	0.634208
H	-2.681899	-3.849986	2.115115
H	-3.420040	-4.850710	0.866207
H	-1.725703	0.234082	-2.869706
H	-2.093206	-1.473019	-3.209596
H	-0.785202	-0.642696	-4.082728

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	1.714770
S2	O5	1.437670
S2	O6	1.435662
S2	C14	1.784684
S2	N10	1.673935
F3	C23	1.321020
O4	C18	1.297602
O4	C26	1.437046
O7	C25	1.330592
O7	C28	1.424804
O8	C25	1.205569
N9	C18	1.358809
N9	C15	1.380179
N9	N11	1.338924
N10	C16	1.406854
N10	H29	1.015106
N11	C14	1.311365
N12	C15	1.313818
N12	C14	1.339847
N13	C18	1.292616
N13	C23	1.335381
C15	C20	1.407918
C16	C17	1.405594
C16	C19	1.395819
C17	C21	1.390619
C17	C25	1.485734
C19	C22	1.385950
C20	H30	1.078366
C20	C23	1.360212
C21	C24	1.382526
C21	H31	1.079901
C22	C24	1.382532
C22	H32	1.080948
C24	H33	1.081178
C26	H35	1.091882
C26	C27	1.507182
C26	H34	1.091529
C27	H36	1.089131
C27	H37	1.088999
C27	H38	1.089390
C28	H41	1.090334
C28	H40	1.086388
C28	H39	1.089948

Total SCF energy

	Value	Units
Total Energy	-2187.66933152	Eh
Nuclear Repulsion	3290.55675990	Eh
Electronic Energy	-5478.22609142	Eh
One Electron Energy	-9549.71826702	Eh
Two Electron Energy	4071.49217560	Eh
Potential Energy	-4368.74723080	Eh
Kinetic Energy	2181.07789928	Eh
Virial Ratio	2.00302210
Dispersion correction	-0.027286371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.26665	12.43818	-1.82847
y	-25.01722	21.99673	-3.02049
z	-8.61906	7.21589	-1.40317
μ [Debye]			9.65736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66933152	Eh
Final Single Point Energy	-2187.69661789
Nuclear Repulsion	3290.5567599	Eh
Dispersion correction	-0.027286371	Eh

Report data

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