diclosulam_CONF74_gas

Title:	diclosulam_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430473
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF74_gas
Cl	-0.315793	-0.227011	2.174231
Cl	-4.695814	0.000778	-0.966202
S	-1.439323	-1.522453	-1.347348
F	5.481428	-1.034093	1.044218
O	2.671945	1.964624	-0.833801
O	-1.528333	-2.932092	-1.611186
O	-1.868094	-0.499160	-2.259604
N	1.972615	-0.149175	-0.526027
N	-2.232657	-1.272801	0.101000
N	0.752109	0.023437	-1.053397
N	1.029138	-2.114005	-0.345820
N	4.097812	0.447400	0.123531
C	0.254491	-1.178749	-0.914603
C	2.136218	-1.452582	-0.100282
C	2.961314	0.775938	-0.396585
C	-2.480528	0.025459	0.574087
C	3.371229	-1.812861	0.469573
C	-1.668108	0.636204	1.532184
C	-3.598059	0.734748	0.124735
C	4.284289	-0.808248	0.533726
C	3.672638	2.993907	-0.723909
C	-1.933823	1.905549	2.013897
C	-3.861649	2.016511	0.582157
C	-3.027286	2.596496	1.521241
C	3.743999	3.576033	0.669463
H	-2.030088	-1.986295	0.790961
H	3.560269	-2.816585	0.815094
H	4.639849	2.598202	-1.036581
H	3.353602	3.742520	-1.445996
H	-1.288986	2.345855	2.760902
H	-4.726556	2.547709	0.211431
H	-3.238552	3.593318	1.883625
H	2.774942	3.954778	0.992543
H	4.101379	2.848160	1.395332
H	4.444346	4.411461	0.667832

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	C18	1.728039
Cl2	C19	1.712869
S3	C13	1.781686
S3	O6	1.436877
S3	O7	1.436379
S3	N9	1.670155
F4	C20	1.320890
O5	C15	1.299179
O5	C21	1.439752
N8	N10	1.340727
N8	C15	1.360189
N8	C14	1.380904
N9	C16	1.403827
N9	H26	1.012993
N10	C13	1.308487
N11	C14	1.312782
N11	C13	1.341006
N12	C15	1.292318
N12	C20	1.334049
C14	C17	1.407049
C16	C18	1.396777
C16	C19	1.397814
C17	C20	1.359059
C17	H27	1.078231
C18	C22	1.383434
C19	C23	1.386229
C21	H28	1.090799
C21	H29	1.087941
C21	C25	1.511770
C22	H30	1.080602
C22	C24	1.384117
C23	H31	1.080589
C23	C24	1.383627
C24	H32	1.081485
C25	H35	1.090151
C25	H34	1.088304
C25	H33	1.089449

Total SCF energy

	Value	Units
Total Energy	-2419.37499989	Eh
Nuclear Repulsion	2850.45169959	Eh
Electronic Energy	-5269.82669948	Eh
One Electron Energy	-8995.86952777	Eh
Two Electron Energy	3726.04282829	Eh
Potential Energy	-4832.36931576	Eh
Kinetic Energy	2412.99431587	Eh
Virial Ratio	2.00264430
Dispersion correction	-0.020220945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50599	-11.22093	1.28506
y	21.21127	-19.01012	2.20115
z	3.99761	-2.34329	1.65432
μ [Debye]			7.72357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37499989	Eh
Final Single Point Energy	-2419.39522084
Nuclear Repulsion	2850.45169959	Eh
Dispersion correction	-0.020220945	Eh

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