diclosulam_CONF66_gas

Title:	diclosulam_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430480
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_CONF66_gas
Cl	-4.321182	1.400406	1.661524
Cl	-0.940912	-1.527190	-1.351843
S	-1.135471	2.091357	0.130410
F	4.655668	-1.231800	-2.896269
O	3.014428	-1.140081	1.316053
O	-1.255473	3.282565	-0.664015
O	-1.209215	2.057618	1.565112
N	2.014198	0.076394	-0.279940
N	-2.275776	1.018740	-0.450925
N	1.050892	0.568155	0.511270
N	0.820378	1.333000	-1.611831
N	3.862694	-1.183738	-0.815312
C	0.385929	1.301020	-0.343046
C	1.867493	0.541806	-1.570950
C	3.011689	-0.778707	0.068780
C	-2.599005	-0.140702	0.270152
C	2.793377	0.105402	-2.536452
C	-3.532359	-0.078938	1.308624
C	-2.046638	-1.387013	-0.031780
C	3.742003	-0.750927	-2.071936
C	4.075585	-1.990189	1.786873
C	-3.862655	-1.208840	2.040073
C	-2.385031	-2.526672	0.676127
C	-3.284528	-2.425484	1.723140
C	5.328654	-1.201633	2.089668
H	-2.310675	0.970996	-1.461899
H	2.734815	0.433324	-3.561883
H	3.666245	-2.439671	2.689219
H	4.266676	-2.779018	1.058717
H	-4.578890	-1.132846	2.845526
H	-1.943690	-3.477276	0.413213
H	-3.546930	-3.308000	2.290448
H	5.127922	-0.396454	2.795463
H	6.067244	-1.864642	2.540536
H	5.769812	-0.780692	1.187736

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	1.713254
Cl2	C19	1.727671
S3	O7	1.436992
S3	O6	1.436833
S3	C13	1.778609
S3	N9	1.669956
F4	C20	1.321192
O5	C21	1.438892
O5	C15	1.298572
N8	C15	1.359335
N8	N10	1.340075
N8	C14	1.380159
N9	C16	1.403116
N9	H26	1.012702
N10	C13	1.307334
N11	C14	1.313053
N11	C13	1.341486
N12	C20	1.334539
N12	C15	1.292238
C14	C17	1.407091
C16	C18	1.397637
C16	C19	1.396268
C17	C20	1.359767
C17	H27	1.078180
C18	C22	1.385926
C19	C23	1.383642
C21	C25	1.511187
C21	H28	1.088036
C21	H29	1.090403
C22	C24	1.383799
C22	H30	1.080519
C23	C24	1.384041
C23	H31	1.080534
C24	H32	1.081447
C25	H35	1.088712
C25	H34	1.090128
C25	H33	1.089382

Total SCF energy

	Value	Units
Total Energy	-2419.37499775	Eh
Nuclear Repulsion	2841.69514126	Eh
Electronic Energy	-5261.07013901	Eh
One Electron Energy	-8978.43613323	Eh
Two Electron Energy	3717.36599423	Eh
Potential Energy	-4832.38318170	Eh
Kinetic Energy	2413.00818395	Eh
Virial Ratio	2.00263854
Dispersion correction	-0.020094961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01135	-15.95530	1.05605
y	-12.39816	9.76250	-2.63565
z	12.26345	-11.95822	0.30522
μ [Debye]			7.25864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37499775	Eh
Final Single Point Energy	-2419.39509271
Nuclear Repulsion	2841.69514126	Eh
Dispersion correction	-0.020094961	Eh

Report data

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