cloransulam-methyl_CONF35_gas

Title:	cloransulam-methyl_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430628
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_CONF35_gas
Cl	4.612167	0.888595	1.666899
S	1.078917	0.705415	1.912564
F	-4.273168	0.464973	-3.102061
O	-4.103889	-0.699400	1.263862
O	0.708392	0.263192	3.228446
O	1.699243	1.970640	1.626473
O	0.598273	-1.550893	-2.535447
O	0.539583	-2.111379	-0.385605
N	-2.286556	0.187587	0.292020
N	2.036730	-0.493121	1.259490
N	-1.501685	0.117875	1.377340
N	-0.374317	1.006892	-0.377900
N	-4.202879	-0.099635	-0.948217
C	-0.389933	0.618485	0.908388
C	-1.593690	0.725834	-0.773291
C	2.753161	-0.261408	0.071926
C	2.310204	-0.713087	-1.182047
C	-3.582340	-0.209083	0.181351
C	3.968443	0.421238	0.147176
C	-2.266582	0.852135	-2.002555
C	3.065282	-0.447890	-2.320063
C	4.706182	0.688586	-0.995067
C	-3.552974	0.411766	-1.995092
C	4.250238	0.258176	-2.227250
C	1.066336	-1.519052	-1.295534
C	-5.480208	-1.119494	1.240027
C	-6.427117	0.045598	1.408009
C	-0.544026	-2.363094	-2.771782
H	1.593495	-1.403776	1.320933
H	-1.779554	1.267228	-2.870375
H	2.727058	-0.795013	-3.284974
H	5.641956	1.223022	-0.909208
H	4.830210	0.463501	-3.116330
H	-5.680647	-1.665489	0.317709
H	-5.554168	-1.810375	2.077194
H	-7.446827	-0.333875	1.476865
H	-6.215660	0.600197	2.321486
H	-6.385856	0.728068	0.560820
H	-1.401015	-2.030869	-2.185697
H	-0.346726	-3.410196	-2.541143
H	-0.769935	-2.258278	-3.829350

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	1.715331
S2	C14	1.781417
S2	O6	1.437862
S2	O5	1.436800
S2	N10	1.667453
F3	C23	1.321700
O4	C26	1.439202
O4	C18	1.297788
O7	C25	1.325700
O7	C28	1.421398
O8	C25	1.206769
N9	C15	1.380094
N9	N11	1.341194
N9	C18	1.359651
N10	C16	1.406155
N10	H29	1.014655
N11	C14	1.306338
N12	C14	1.343741
N12	C15	1.312325
N13	C18	1.293434
N13	C23	1.334112
C15	C20	1.407063
C16	C17	1.404519
C16	C19	1.395915
C17	C25	1.486495
C17	C21	1.391241
C19	C22	1.385804
C20	H30	1.078244
C20	C23	1.359700
C21	C24	1.382485
C21	H31	1.079788
C22	C24	1.382538
C22	H32	1.081049
C24	H33	1.081198
C26	C27	1.510726
C26	H34	1.090393
C26	H35	1.087950
C27	H38	1.088668
C27	H37	1.089373
C27	H36	1.090206
C28	H39	1.090091
C28	H41	1.086495
C28	H40	1.090204

Total SCF energy

	Value	Units
Total Energy	-2187.67179921	Eh
Nuclear Repulsion	3198.60217629	Eh
Electronic Energy	-5386.27397550	Eh
One Electron Energy	-9366.41498197	Eh
Two Electron Energy	3980.14100646	Eh
Potential Energy	-4368.75633268	Eh
Kinetic Energy	2181.08453347	Eh
Virial Ratio	2.00302018
Dispersion correction	-0.024718458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.29080	19.64168	-1.64912
y	-10.47087	9.28863	-1.18224
z	-9.01505	6.69666	-2.31840
μ [Debye]			7.83116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67179921	Eh
Final Single Point Energy	-2187.69651767
Nuclear Repulsion	3198.60217629	Eh
Dispersion correction	-0.024718458	Eh

Report data

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