cloransulam-methyl_CONF302_gas

Title:	cloransulam-methyl_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430637
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_CONF302_gas
Cl	-0.103798	-0.855091	-2.196102
S	0.667300	-1.017533	1.692762
F	-3.647807	3.867472	-1.656824
O	-4.421621	-0.244492	0.057014
O	0.022205	-2.120849	2.350835
O	1.648289	-0.165821	2.313380
O	4.710454	0.106391	1.594261
O	4.031176	-2.006875	1.318158
N	-2.375881	0.658395	0.248357
N	1.340077	-1.618950	0.298277
N	-1.824727	-0.381345	0.889564
N	-0.298848	1.265112	0.561683
N	-4.040140	1.841725	-0.813513
C	-0.598955	0.049860	1.042254
C	-1.443201	1.655417	0.048798
C	2.054925	-0.775776	-0.567299
C	3.333794	-0.329150	-0.228831
C	-3.656829	0.775702	-0.192008
C	1.491704	-0.340613	-1.767062
C	-1.856117	2.820641	-0.621691
C	3.999517	0.554437	-1.068551
C	2.175981	0.499393	-2.626384
C	-3.157583	2.823355	-1.013363
C	3.431635	0.954152	-2.265932
C	4.032355	-0.857907	0.983949
C	-5.788204	-0.190532	-0.388463
C	-6.440962	-1.489462	0.009622
C	5.410419	-0.265126	2.774131
H	0.793701	-2.360839	-0.120614
H	-1.174474	3.635530	-0.804897
H	4.980433	0.915864	-0.795180
H	1.718993	0.807711	-3.556136
H	3.967466	1.624635	-2.923294
H	-6.281807	0.667490	0.071334
H	-5.808068	-0.042824	-1.469775
H	-7.481321	-1.479804	-0.313323
H	-5.952298	-2.343216	-0.457250
H	-6.425108	-1.631356	1.089173
H	4.726065	-0.648575	3.530309
H	5.882973	0.642525	3.138683
H	6.172077	-1.018573	2.571978

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	1.730430
S2	O5	1.437537
S2	N10	1.661000
S2	O6	1.439764
S2	C14	1.779295
F3	C23	1.320811
O4	C26	1.438371
O4	C18	1.299121
O7	C28	1.421291
O7	C25	1.327467
O8	C25	1.196589
N9	C15	1.379771
N9	C18	1.359599
N9	N11	1.340140
N10	H29	1.012124
N10	C16	1.403984
N11	C14	1.308346
N12	C15	1.313367
N12	C14	1.340839
N13	C23	1.335082
N13	C18	1.292130
C15	C20	1.406344
C16	C19	1.394997
C16	C17	1.396260
C17	C25	1.496131
C17	C21	1.388900
C19	C22	1.382852
C20	C23	1.359128
C20	H30	1.078075
C21	H31	1.080536
C21	C24	1.384190
C22	C24	1.383256
C22	H32	1.080896
C24	H33	1.081105
C26	C27	1.507244
C26	H35	1.091535
C26	H34	1.091448
C27	H38	1.088952
C27	H36	1.089373
C27	H37	1.088879
C28	H40	1.086295
C28	H39	1.089577
C28	H41	1.090262

Total SCF energy

	Value	Units
Total Energy	-2187.67004641	Eh
Nuclear Repulsion	3172.76686051	Eh
Electronic Energy	-5360.43690692	Eh
One Electron Energy	-9314.89889515	Eh
Two Electron Energy	3954.46198822	Eh
Potential Energy	-4368.75318110	Eh
Kinetic Energy	2181.08313469	Eh
Virial Ratio	2.00302002
Dispersion correction	-0.023367194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43486	-0.61798	-1.05284
y	-4.40352	5.45091	1.04739
z	4.21453	-5.89645	-1.68191
μ [Debye]			5.70311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67004641	Eh
Final Single Point Energy	-2187.69341361
Nuclear Repulsion	3172.76686051	Eh
Dispersion correction	-0.023367194	Eh

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