cloransulam-methyl_CONF225_gas

Title:	cloransulam-methyl_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430652
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_CONF225_gas
Cl	0.811040	2.333530	0.233163
S	0.628800	-1.486895	1.342071
F	-4.291731	1.677951	-3.075554
O	-4.165361	1.032023	1.399791
O	1.093391	-2.553113	0.493417
O	0.267592	-1.649593	2.723421
O	3.929839	-2.929675	-0.761737
O	4.115711	-1.994776	1.262141
N	-2.479611	0.269534	0.130229
N	1.764209	-0.277647	1.292101
N	-1.766395	-0.246759	1.142413
N	-0.727582	-0.604350	-0.842257
N	-4.234151	1.373522	-0.868577
C	-0.748333	-0.746686	0.491491
C	-1.840254	0.052285	-1.073533
C	2.347380	0.114531	0.077378
C	3.281405	-0.703730	-0.561203
C	-3.670793	0.922209	0.203589
C	1.985678	1.316994	-0.529127
C	-2.452980	0.535901	-2.243381
C	3.797422	-0.326157	-1.794423
C	2.539341	1.716499	-1.731822
C	-3.633548	1.178916	-2.044460
C	3.441328	0.882198	-2.368360
C	3.800911	-1.936444	0.108970
C	-5.411392	1.730890	1.571677
C	-5.219365	3.229690	1.594975
C	4.382580	-4.171395	-0.238779
H	1.612375	0.439168	1.990280
H	-2.003163	0.397505	-3.213360
H	4.502617	-0.971264	-2.298982
H	2.250186	2.660749	-2.171275
H	3.866693	1.177536	-3.317620
H	-6.111207	1.431491	0.790657
H	-5.781490	1.367710	2.528130
H	-6.169363	3.705050	1.840189
H	-4.494611	3.524939	2.352881
H	-4.898584	3.612455	0.627714
H	4.396396	-4.861156	-1.078249
H	3.702521	-4.543731	0.527261
H	5.383744	-4.091250	0.186037

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	1.730377
S2	O5	1.439750
S2	N10	1.659497
S2	C14	1.779857
S2	O6	1.437035
F3	C23	1.321134
O4	C18	1.299060
O4	C26	1.438942
O7	C25	1.327125
O7	C28	1.421382
O8	C25	1.196789
N9	C18	1.360250
N9	C15	1.380224
N9	N11	1.341548
N10	C16	1.403369
N10	H29	1.012092
N11	C14	1.307699
N12	C15	1.312516
N12	C14	1.341482
N13	C23	1.334652
N13	C18	1.292515
C15	C20	1.406365
C16	C19	1.394487
C16	C17	1.396331
C17	C21	1.389124
C17	C25	1.496196
C19	C22	1.382976
C20	C23	1.358962
C20	H30	1.078122
C21	C24	1.384315
C21	H31	1.080760
C22	C24	1.383770
C22	H32	1.080897
C24	H33	1.081321
C26	C27	1.511231
C26	H35	1.087968
C26	H34	1.090584
C27	H37	1.089432
C27	H36	1.090226
C27	H38	1.088579
C28	H39	1.086587
C28	H41	1.090514
C28	H40	1.089923

Total SCF energy

	Value	Units
Total Energy	-2187.66974530	Eh
Nuclear Repulsion	3169.32281921	Eh
Electronic Energy	-5356.99256452	Eh
One Electron Energy	-9308.03792059	Eh
Two Electron Energy	3951.04535607	Eh
Potential Energy	-4368.74283564	Eh
Kinetic Energy	2181.07309033	Eh
Virial Ratio	2.00302450
Dispersion correction	-0.023499411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01106	-1.03532	-1.04638
y	-1.01207	2.62864	1.61657
z	1.81595	-3.12205	-1.30609
μ [Debye]			5.91430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.6697453	Eh
Final Single Point Energy	-2187.69324471
Nuclear Repulsion	3169.32281921	Eh
Dispersion correction	-0.023499411	Eh

Report data

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