diclosulam_CONF79_gas

Title:	diclosulam_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430470
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_CONF79_gas
Cl	-4.492734	-0.247301	2.160768
Cl	-1.022509	-0.417482	-1.965668
S	-0.958409	-1.039281	1.897400
F	4.026204	2.552138	-2.112824
O	3.440295	-1.819224	-1.130571
O	-1.433943	0.000729	2.764893
O	-0.581399	-2.354196	2.340186
N	2.047097	-0.298144	-0.241348
N	-2.103452	-1.270347	0.703089
N	1.292417	-1.175765	0.433038
N	0.530167	0.939059	0.734719
N	3.746149	0.398671	-1.626050
C	0.417346	-0.372974	0.983108
C	1.579125	0.987330	-0.054488
C	3.123775	-0.563021	-1.028749
C	-2.751570	-0.181331	0.098270
C	2.259124	2.037663	-0.697210
C	-3.868745	0.400430	0.702897
C	-2.346935	0.324692	-1.138948
C	3.317768	1.650738	-1.457118
C	4.593946	-2.172733	-1.916346
C	-4.517941	1.474592	0.114470
C	-2.999538	1.381390	-1.746710
C	-4.077993	1.963031	-1.102828
C	5.883260	-1.951906	-1.160052
H	-1.891491	-2.063141	0.109259
H	1.946288	3.063222	-0.584171
H	4.443156	-3.227433	-2.136370
H	4.583327	-1.615799	-2.854033
H	-5.374276	1.913128	0.606237
H	-2.662161	1.745984	-2.706272
H	-4.590080	2.797140	-1.562524
H	5.882543	-2.485885	-0.210528
H	6.713000	-2.333008	-1.755684
H	6.068776	-0.895777	-0.973781

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	1.712981
Cl2	C19	1.728697
S3	O6	1.435374
S3	C13	1.781178
S3	O7	1.437775
S3	N9	1.670597
F4	C20	1.320740
O5	C21	1.439903
O5	C15	1.299461
N8	C14	1.380709
N8	C15	1.359925
N8	N10	1.339611
N9	H26	1.012958
N9	C16	1.404215
N10	C13	1.308740
N11	C14	1.313579
N11	C13	1.340096
N12	C20	1.334061
N12	C15	1.291886
C14	C17	1.406659
C16	C18	1.397176
C16	C19	1.396602
C17	H27	1.078154
C17	C20	1.359374
C18	C22	1.386191
C19	C23	1.382706
C21	C25	1.510985
C21	H29	1.090663
C21	H28	1.087906
C22	C24	1.383453
C22	H30	1.080490
C23	C24	1.384180
C23	H31	1.080514
C24	H32	1.081338
C25	H35	1.088357
C25	H33	1.089371
C25	H34	1.090176

Total SCF energy

	Value	Units
Total Energy	-2419.37478008	Eh
Nuclear Repulsion	2835.31538022	Eh
Electronic Energy	-5254.69016029	Eh
One Electron Energy	-8965.70521495	Eh
Two Electron Energy	3711.01505465	Eh
Potential Energy	-4832.38577048	Eh
Kinetic Energy	2413.01099041	Eh
Virial Ratio	2.00263728
Dispersion correction	-0.020179726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32462	-17.38324	0.94138
y	-3.87485	4.27147	0.39662
z	-9.30937	6.88580	-2.42357
μ [Debye]			6.68508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37478008	Eh
Final Single Point Energy	-2419.3949598
Nuclear Repulsion	2835.31538022	Eh
Dispersion correction	-0.020179726	Eh

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