cloransulam-methyl_CONF45_gas

Title:	cloransulam-methyl_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430620
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_CONF45_gas
Cl	4.687643	1.152794	1.411120
S	1.166026	1.201234	1.712611
F	-4.222874	-3.012601	-0.936385
O	-3.914403	1.415084	-0.063332
O	1.906583	0.288831	2.539920
O	0.769678	2.519066	2.124138
O	0.497621	-1.378033	-2.565719
O	0.323574	0.720972	-1.851605
N	-2.182503	0.075753	0.418147
N	1.990384	1.368277	0.268101
N	-1.391091	1.044952	0.896225
N	-0.322778	-0.955474	0.926589
N	-4.083758	-0.830273	-0.508114
C	-0.311374	0.364048	1.176956
C	-1.529368	-1.139485	0.442343
C	2.730705	0.287923	-0.243000
C	2.252008	-0.565039	-1.252174
C	-3.445125	0.205254	-0.068458
C	4.013415	0.070475	0.264042
C	-2.223127	-2.270492	-0.025871
C	3.044880	-1.618172	-1.699630
C	4.788051	-0.987184	-0.183136
C	-3.482409	-2.021027	-0.473228
C	4.298998	-1.833957	-1.160244
C	0.932698	-0.320150	-1.893321
C	-5.246610	1.644629	-0.556218
C	-6.295459	1.324201	0.483007
C	-0.701986	-1.223467	-3.311678
H	1.445497	1.880541	-0.417699
H	-1.773684	-3.250433	-0.017474
H	2.681143	-2.274733	-2.475650
H	5.776646	-1.132689	0.229069
H	4.906043	-2.656399	-1.512352
H	-5.250729	2.703711	-0.805301
H	-5.403591	1.071063	-1.470459
H	-7.274306	1.612194	0.099015
H	-6.329105	0.260230	0.710225
H	-6.122738	1.879341	1.404135
H	-0.872574	-2.178196	-3.801417
H	-0.610393	-0.438000	-4.062383
H	-1.550851	-0.994167	-2.667355

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	1.715163
S2	C14	1.780595
S2	O5	1.437131
S2	O6	1.436359
S2	N10	1.671550
F3	C23	1.321371
O4	C18	1.297666
O4	C26	1.438890
O7	C25	1.326849
O7	C28	1.421057
O8	C25	1.206941
N9	C18	1.359327
N9	C15	1.379846
N9	N11	1.339492
N10	C16	1.405868
N10	H29	1.014711
N11	C14	1.306992
N12	C14	1.343113
N12	C15	1.313093
N13	C18	1.293625
N13	C23	1.334441
C15	C20	1.407019
C16	C19	1.396324
C16	C17	1.405392
C17	C25	1.487151
C17	C21	1.392103
C19	C22	1.385161
C20	C23	1.359468
C20	H30	1.078125
C21	H31	1.079622
C21	C24	1.382141
C22	H32	1.080928
C22	C24	1.382367
C24	H33	1.081154
C26	H34	1.087986
C26	H35	1.090623
C26	C27	1.510876
C27	H36	1.090198
C27	H38	1.089261
C27	H37	1.088483
C28	H40	1.090370
C28	H41	1.090093
C28	H39	1.086486

Total SCF energy

	Value	Units
Total Energy	-2187.67088403	Eh
Nuclear Repulsion	3210.49564592	Eh
Electronic Energy	-5398.16652996	Eh
One Electron Energy	-9390.15529420	Eh
Two Electron Energy	3991.98876424	Eh
Potential Energy	-4368.75224010	Eh
Kinetic Energy	2181.08135606	Eh
Virial Ratio	2.00302122
Dispersion correction	-0.025076102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.52725	19.88597	-1.64128
y	-1.76496	0.51433	-1.25063
z	-14.96129	12.56954	-2.39175
μ [Debye]			8.02916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67088403	Eh
Final Single Point Energy	-2187.69596014
Nuclear Repulsion	3210.49564592	Eh
Dispersion correction	-0.025076102	Eh

Report data

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