cloransulam-methyl_CONF22_gas

Title:	cloransulam-methyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430654
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_CONF22_gas
Cl	1.107014	1.763039	0.263120
S	0.371497	-1.467195	0.575287
F	-5.407084	1.970665	-2.359799
O	-3.768253	1.778141	1.847789
O	0.011729	-2.849043	0.370804
O	0.862516	-0.964573	1.831065
O	5.180323	-2.872975	-1.023236
O	3.081898	-2.906918	-1.758629
N	-2.729463	0.642169	0.212593
N	1.448660	-1.066409	-0.639279
N	-1.746826	0.149987	0.983719
N	-1.502960	-0.531633	-1.164827
N	-4.610637	1.870815	-0.282395
C	-1.062141	-0.526219	0.101101
C	-2.571332	0.227399	-1.095118
C	2.635174	-0.373044	-0.391335
C	3.891556	-0.960758	-0.635352
C	-3.749727	1.457664	0.588791
C	2.607585	0.948302	0.060345
C	-3.508127	0.672860	-2.046102
C	5.057510	-0.237221	-0.397828
C	3.773273	1.650063	0.309330
C	-4.479814	1.485358	-1.552887
C	5.001834	1.055520	0.083798
C	3.982586	-2.334604	-1.193379
C	-4.825701	2.631134	2.322871
C	-6.106896	1.866956	2.563103
C	5.378896	-4.181235	-1.548848
H	1.554586	-1.835879	-1.297776
H	-3.438676	0.384562	-3.082650
H	6.017560	-0.692140	-0.591269
H	3.711116	2.669761	0.663005
H	5.911719	1.608649	0.269387
H	-4.431303	3.038204	3.251560
H	-4.978964	3.450956	1.620130
H	-6.838020	2.533871	3.020563
H	-6.535700	1.493186	1.635225
H	-5.947330	1.030999	3.243128
H	5.230166	-4.207031	-2.628293
H	4.706289	-4.901811	-1.084241
H	6.407635	-4.440414	-1.315925

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	1.719485
S2	O6	1.438995
S2	N10	1.672148
S2	O5	1.442481
S2	C14	1.779215
F3	C23	1.321537
O4	C26	1.439269
O4	C18	1.299279
O7	C25	1.324147
O7	C28	1.423813
O8	C25	1.207597
N9	N11	1.342555
N9	C18	1.359226
N9	C15	1.380995
N10	H29	1.018294
N10	C16	1.396441
N11	C14	1.305780
N12	C15	1.312405
N12	C14	1.340494
N13	C23	1.334107
N13	C18	1.292604
C15	C20	1.407264
C16	C17	1.408349
C16	C19	1.396686
C17	C21	1.392613
C17	C25	1.485642
C19	C22	1.383217
C20	C23	1.359261
C20	H30	1.078133
C21	C24	1.380667
C21	H31	1.079846
C22	C24	1.383368
C22	H32	1.081080
C24	H33	1.080873
C26	H34	1.087989
C26	C27	1.511006
C26	H35	1.090616
C27	H36	1.090224
C27	H37	1.088363
C27	H38	1.089367
C28	H39	1.089948
C28	H41	1.086154
C28	H40	1.089720

Total SCF energy

	Value	Units
Total Energy	-2187.67388757	Eh
Nuclear Repulsion	3079.45664327	Eh
Electronic Energy	-5267.13053084	Eh
One Electron Energy	-9128.62460944	Eh
Two Electron Energy	3861.49407860	Eh
Potential Energy	-4368.74859233	Eh
Kinetic Energy	2181.07470476	Eh
Virial Ratio	2.00302566
Dispersion correction	-0.020745091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29159	-4.84124	0.45035
y	-3.75186	5.00870	1.25684
z	6.22391	-6.44713	-0.22322
μ [Debye]			3.44062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67388757	Eh
Final Single Point Energy	-2187.69463266
Nuclear Repulsion	3079.45664327	Eh
Dispersion correction	-0.020745091	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License