cloransulam-methyl_CONF59_gas

Title:	cloransulam-methyl_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430614
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_CONF59_gas
Cl	0.322711	-0.965330	-1.957608
S	0.738184	-0.001699	1.241276
F	-5.140557	3.570793	-1.310539
O	-4.534007	-0.622067	0.262599
O	0.683184	-1.440178	1.230156
O	0.975212	0.766608	2.438977
O	5.811189	-0.358078	1.030957
O	4.317747	1.292357	1.009974
N	-2.773038	0.766333	0.133043
N	1.860089	0.507472	0.110516
N	-1.869754	-0.105659	0.607014
N	-0.896496	1.888639	0.141249
N	-4.849513	1.501528	-0.536339
C	-0.788211	0.626545	0.579466
C	-2.173313	1.976532	-0.152120
C	2.607130	-0.423597	-0.621459
C	3.984796	-0.601011	-0.405868
C	-4.102550	0.559889	-0.061683
C	1.992781	-1.187330	-1.614364
C	-2.982407	3.005694	-0.669339
C	4.696974	-1.521793	-1.169114
C	2.706477	-2.108608	-2.359597
C	-4.292609	2.679231	-0.827958
C	4.062040	-2.274333	-2.138023
C	4.695066	0.217871	0.611266
C	-5.934567	-0.900289	0.089578
C	-6.172280	-2.316801	0.548059
C	6.569613	0.345206	2.009797
H	2.411983	1.279867	0.476136
H	-2.574346	3.973164	-0.913931
H	5.756139	-1.650879	-1.001790
H	2.197624	-2.684546	-3.119895
H	4.621154	-2.987770	-2.726908
H	-6.517806	-0.184577	0.672024
H	-6.200667	-0.765737	-0.960537
H	-5.595887	-3.030414	-0.038982
H	-5.914368	-2.446538	1.598135
H	-7.228116	-2.557999	0.428813
H	5.989395	0.508995	2.917867
H	6.914776	1.308871	1.634586
H	7.423829	-0.287765	2.232951

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	1.719370
S2	O5	1.439573
S2	O6	1.442555
S2	N10	1.672287
S2	C14	1.778360
F3	C23	1.321659
O4	C18	1.299359
O4	C26	1.438371
O7	C25	1.324231
O7	C28	1.424059
O8	C25	1.206589
N9	C18	1.359463
N9	C15	1.380424
N9	N11	1.341991
N10	H29	1.017280
N10	C16	1.400267
N11	C14	1.306375
N12	C14	1.340388
N12	C15	1.313032
N13	C18	1.292260
N13	C23	1.334979
C15	C20	1.407595
C16	C17	1.405674
C16	C19	1.395196
C17	C21	1.391970
C17	C25	1.486477
C19	C22	1.383289
C20	H30	1.078117
C20	C23	1.359547
C21	H31	1.080042
C21	C24	1.381391
C22	C24	1.383514
C22	H32	1.081059
C24	H33	1.080919
C26	H35	1.091629
C26	H34	1.091629
C26	C27	1.507720
C27	H38	1.089581
C27	H37	1.089041
C27	H36	1.089077
C28	H41	1.086340
C28	H40	1.090216
C28	H39	1.089987

Total SCF energy

	Value	Units
Total Energy	-2187.67473753	Eh
Nuclear Repulsion	3071.24964702	Eh
Electronic Energy	-5258.92438455	Eh
One Electron Energy	-9112.24162696	Eh
Two Electron Energy	3853.31724242	Eh
Potential Energy	-4368.73982866	Eh
Kinetic Energy	2181.06509113	Eh
Virial Ratio	2.00303047
Dispersion correction	-0.020444995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.71715	-5.72306	-0.00591
y	-12.30051	11.63287	-0.66763
z	5.61679	-6.70594	-1.08916
μ [Debye]			3.24717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67473753	Eh
Final Single Point Energy	-2187.69518252
Nuclear Repulsion	3071.24964702	Eh
Dispersion correction	-0.020444995	Eh

Report data

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