cloransulam-methyl_CONF9_gas

Title:	cloransulam-methyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430601
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_CONF9_gas
Cl	4.793916	1.779446	-1.138039
S	0.927209	0.177025	-1.680517
F	-5.085862	2.959123	1.455923
O	-4.002875	-1.188283	0.028954
O	0.976943	0.935423	-2.905587
O	1.067266	-1.257089	-1.637787
O	1.103319	-2.609038	1.310208
O	0.459459	-0.474330	1.424074
N	-2.507228	0.471536	-0.186491
N	2.042124	0.839253	-0.634921
N	-1.551978	-0.277254	-0.756267
N	-0.857107	1.867512	-0.513283
N	-4.558889	0.911474	0.757939
C	-0.609622	0.612560	-0.907975
C	-2.077769	1.774903	-0.038229
C	3.021202	0.097710	0.030225
C	2.714508	-0.983174	0.864423
C	-3.737889	0.070411	0.222348
C	4.366342	0.443153	-0.126970
C	-2.967262	2.696905	0.543860
C	3.735925	-1.716032	1.456873
C	5.376151	-0.257547	0.507606
C	-4.172197	2.180724	0.904615
C	5.059928	-1.352090	1.291458
C	1.301144	-1.303932	1.208391
C	-5.305476	-1.666655	0.405606
C	-5.380112	-3.119221	0.010058
C	-0.226387	-3.029320	1.592440
H	2.301123	1.779588	-0.904786
H	-2.694424	3.730259	0.685931
H	3.489042	-2.565303	2.077834
H	6.404172	0.045708	0.367337
H	5.845995	-1.916067	1.773423
H	-5.441439	-1.531274	1.480316
H	-6.068127	-1.071831	-0.100214
H	-6.360860	-3.512069	0.275527
H	-5.245584	-3.248397	-1.062829
H	-4.628964	-3.715356	0.526431
H	-0.562212	-2.675872	2.568013
H	-0.199921	-4.115508	1.589408
H	-0.917600	-2.676756	0.826843

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	1.729381
S2	N10	1.665789
S2	O5	1.441679
S2	O6	1.441570
S2	C14	1.774362
F3	C23	1.320844
O4	C18	1.300742
O4	C26	1.437872
O7	C25	1.323935
O7	C28	1.422818
O8	C25	1.201329
N9	C18	1.357416
N9	C15	1.380283
N9	N11	1.340833
N10	C16	1.396746
N10	H29	1.011997
N11	C14	1.304921
N12	C14	1.338632
N12	C15	1.313114
N13	C18	1.291621
N13	C23	1.334931
C15	C20	1.407165
C16	C19	1.397656
C16	C17	1.399378
C17	C21	1.389738
C17	C25	1.489563
C19	C22	1.383250
C20	C23	1.359579
C20	H30	1.078168
C21	H31	1.080650
C21	C24	1.383040
C22	H32	1.080956
C22	C24	1.382912
C24	H33	1.080862
C26	H34	1.091703
C26	H35	1.091470
C26	C27	1.507308
C27	H36	1.089344
C27	H37	1.088977
C27	H38	1.089147
C28	H39	1.090618
C28	H40	1.086515
C28	H41	1.090053

Total SCF energy

	Value	Units
Total Energy	-2187.67230216	Eh
Nuclear Repulsion	3138.78428309	Eh
Electronic Energy	-5326.45658525	Eh
One Electron Energy	-9247.04082951	Eh
Two Electron Energy	3920.58424426	Eh
Potential Energy	-4368.74014265	Eh
Kinetic Energy	2181.06784049	Eh
Virial Ratio	2.00302809
Dispersion correction	-0.022558916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.80920	13.93898	-0.87022
y	-25.71300	24.65659	-1.05640
z	9.85519	-8.26171	1.59348
μ [Debye]			5.33925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67230216	Eh
Final Single Point Energy	-2187.69486108
Nuclear Repulsion	3138.78428309	Eh
Dispersion correction	-0.022558916	Eh

Report data

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