cloransulam-methyl_CONF180_gas

Title:	cloransulam-methyl_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430666
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_CONF180_gas
Cl	4.600191	1.291901	0.389653
S	1.348523	0.961387	1.968165
F	-5.422782	-1.402246	0.392061
O	-2.547469	1.387329	-1.697570
O	1.474960	0.710158	3.380599
O	1.662022	2.229626	1.363621
O	0.921082	-2.643677	0.310440
O	-0.636462	-1.746499	-1.017610
N	-1.977235	0.504769	0.284009
N	2.175997	-0.280511	1.220211
N	-0.774102	1.085802	0.347239
N	-1.089809	-0.302498	2.112315
N	-4.010138	-0.030816	-0.649659
C	-0.306516	0.562927	1.451446
C	-2.168357	-0.334270	1.358557
C	2.432911	-0.214893	-0.162922
C	1.574724	-0.865965	-1.051206
C	-2.890075	0.609463	-0.716985
C	3.488756	0.535196	-0.679718
C	-3.390114	-1.025719	1.445998
C	1.727150	-0.702354	-2.420731
C	3.668761	0.661865	-2.047591
C	-4.241389	-0.810046	0.407538
C	2.774874	0.056184	-2.913732
C	0.484704	-1.771960	-0.580152
C	-3.447555	1.506505	-2.812264
C	-2.763930	2.361142	-3.849467
C	-0.034215	-3.540899	0.867991
H	2.847763	-0.731328	1.828040
H	-3.615929	-1.674011	2.277368
H	1.034756	-1.184388	-3.097074
H	4.494746	1.246810	-2.426951
H	2.904330	0.172850	-3.981035
H	-3.677150	0.511677	-3.198033
H	-4.383317	1.953879	-2.471413
H	-3.420118	2.470363	-4.712459
H	-2.541372	3.356441	-3.467448
H	-1.833985	1.906916	-4.188757
H	-0.779906	-3.002048	1.452252
H	0.527843	-4.199752	1.523893
H	-0.533087	-4.128418	0.097276

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	1.717977
S2	O5	1.440164
S2	C14	1.779023
S2	O6	1.439509
S2	N10	1.669269
F3	C23	1.321601
O4	C26	1.437672
O4	C18	1.297691
O7	C28	1.424241
O7	C25	1.320405
O8	C25	1.203757
N9	C15	1.376651
N9	N11	1.337582
N9	C18	1.358759
N10	H29	1.011910
N10	C16	1.408321
N11	C14	1.308170
N12	C15	1.316217
N12	C14	1.341364
N13	C23	1.333545
N13	C18	1.291910
C15	C20	1.406570
C16	C17	1.396219
C16	C19	1.394461
C17	C21	1.387660
C17	C25	1.493607
C19	C22	1.385469
C20	H30	1.078170
C20	C23	1.359994
C21	C24	1.384253
C21	H31	1.081298
C22	C24	1.384227
C22	H32	1.080891
C24	H33	1.081437
C26	H34	1.091428
C26	H35	1.091775
C26	C27	1.507825
C27	H37	1.089078
C27	H36	1.089618
C27	H38	1.089145
C28	H41	1.089979
C28	H40	1.086372
C28	H39	1.089852

Total SCF energy

	Value	Units
Total Energy	-2187.66749629	Eh
Nuclear Repulsion	3257.23595613	Eh
Electronic Energy	-5444.90345242	Eh
One Electron Energy	-9483.91218180	Eh
Two Electron Energy	4039.00872938	Eh
Potential Energy	-4368.74447060	Eh
Kinetic Energy	2181.07697432	Eh
Virial Ratio	2.00302168
Dispersion correction	-0.025885762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43316	8.92886	-0.50429
y	-4.10469	3.02075	-1.08394
z	-20.16132	17.98239	-2.17894
μ [Debye]			6.31728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66749629	Eh
Final Single Point Energy	-2187.69338205
Nuclear Repulsion	3257.23595613	Eh
Dispersion correction	-0.025885762	Eh

Report data

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