cloransulam-methyl_CONF221_gas

Title:	cloransulam-methyl_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430653
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_CONF221_gas
Cl	0.864330	2.375741	0.272965
S	0.654048	-1.456133	1.348917
F	-4.413448	1.465990	-3.073254
O	-4.132441	1.082518	1.423360
O	1.113648	-2.519833	0.494011
O	0.294813	-1.624588	2.730606
O	3.910530	-2.904214	-0.798968
O	4.118178	-2.018481	1.245968
N	-2.475721	0.270328	0.144786
N	1.793263	-0.251087	1.304944
N	-1.735283	-0.202319	1.158554
N	-0.738866	-0.626489	-0.834739
N	-4.275348	1.296143	-0.856511
C	-0.728779	-0.720156	0.503170
C	-1.863943	0.009172	-1.064661
C	2.383941	0.146993	0.096110
C	3.312223	-0.671517	-0.550381
C	-3.672846	0.911938	0.220249
C	2.039751	1.363153	-0.493306
C	-2.517270	0.424110	-2.238722
C	3.844874	-0.276542	-1.770713
C	2.611273	1.779526	-1.681774
C	-3.707794	1.047844	-2.038260
C	3.511209	0.947634	-2.323943
C	3.805291	-1.928447	0.094466
C	-5.369473	1.798262	1.593086
C	-5.163875	3.294405	1.536189
C	4.320166	-4.172179	-0.304793
H	1.640732	0.463978	2.004695
H	-2.092936	0.242864	-3.212983
H	4.546056	-0.921201	-2.281315
H	2.337691	2.735329	-2.105823
H	3.951360	1.256563	-3.261885
H	-6.091263	1.467230	0.846009
H	-5.717012	1.486297	2.575476
H	-4.858825	3.623878	0.544700
H	-6.103941	3.791930	1.774521
H	-4.421287	3.620590	2.263082
H	5.323036	-4.136631	0.121067
H	4.310488	-4.842335	-1.159893
H	3.626876	-4.537874	0.451975

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	1.730353
S2	O5	1.439984
S2	N10	1.658879
S2	C14	1.780214
S2	O6	1.437530
F3	C23	1.320608
O4	C26	1.439217
O4	C18	1.299154
O7	C25	1.327185
O7	C28	1.421178
O8	C25	1.196646
N9	C18	1.360318
N9	N11	1.341406
N9	C15	1.380303
N10	C16	1.403085
N10	H29	1.012045
N11	C14	1.307950
N12	C15	1.312527
N12	C14	1.341222
N13	C23	1.334279
N13	C18	1.292298
C15	C20	1.406211
C16	C19	1.394605
C16	C17	1.396287
C17	C21	1.388860
C17	C25	1.496268
C19	C22	1.382917
C20	H30	1.078005
C20	C23	1.358888
C21	C24	1.384197
C21	H31	1.080720
C22	C24	1.383586
C22	H32	1.080844
C24	H33	1.081159
C26	C27	1.511275
C26	H35	1.087748
C26	H34	1.090269
C27	H38	1.089131
C27	H37	1.089980
C27	H36	1.088420
C28	H40	1.086462
C28	H39	1.090123
C28	H41	1.089533

Total SCF energy

	Value	Units
Total Energy	-2187.66984569	Eh
Nuclear Repulsion	3163.75009836	Eh
Electronic Energy	-5351.41994405	Eh
One Electron Energy	-9296.89168463	Eh
Two Electron Energy	3945.47174058	Eh
Potential Energy	-4368.74916020	Eh
Kinetic Energy	2181.07931452	Eh
Virial Ratio	2.00302168
Dispersion correction	-0.023319232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11490	-1.16138	-1.04649
y	-0.54503	2.20167	1.65664
z	1.49049	-2.80167	-1.31118
μ [Debye]			5.99282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66984569	Eh
Final Single Point Energy	-2187.69316492
Nuclear Repulsion	3163.75009836	Eh
Dispersion correction	-0.023319232	Eh

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