cloransulam-methyl_CONF178_gas

Title:	cloransulam-methyl_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430668
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_CONF178_gas
Cl	0.809257	2.259431	0.257847
S	0.605338	-1.709057	0.751317
F	-4.498505	2.190757	-2.788429
O	-4.153799	0.726182	1.471189
O	1.137193	-2.530248	-0.304715
O	0.231793	-2.204199	2.048473
O	3.757300	-2.223935	1.010896
O	4.480713	-2.690508	-1.047591
N	-2.539038	0.212177	-0.000556
N	1.674882	-0.465963	1.007416
N	-1.783403	-0.481061	0.862686
N	-0.839120	-0.461569	-1.199837
N	-4.332422	1.475097	-0.689370
C	-0.800309	-0.849324	0.082544
C	-1.959779	0.222086	-1.253425
C	2.413729	0.101070	-0.039981
C	3.460878	-0.589359	-0.661291
C	-3.719977	0.836476	0.251665
C	2.106930	1.388250	-0.486255
C	-2.626294	0.912552	-2.282208
C	4.132962	0.004086	-1.723796
C	2.812240	1.991777	-1.510196
C	-3.791977	1.504806	-1.908764
C	3.824324	1.286747	-2.137377
C	3.934706	-1.956267	-0.271232
C	-5.381231	1.390513	1.823000
C	-5.169646	2.863607	2.084356
C	4.081507	-3.538628	1.441583
H	1.404501	0.144407	1.768299
H	-2.224285	0.957924	-3.281599
H	4.917584	-0.551332	-2.217600
H	2.555843	2.994173	-1.823063
H	4.370972	1.741586	-2.951687
H	-6.123175	1.227971	1.040411
H	-5.706475	0.873568	2.723215
H	-4.879700	3.397703	1.181268
H	-6.103806	3.298605	2.439827
H	-4.413752	3.025776	2.851760
H	3.803666	-3.582289	2.490889
H	5.146347	-3.746594	1.334801
H	3.515965	-4.285752	0.885139

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	1.731069
S2	N10	1.659757
S2	O5	1.439593
S2	O6	1.437816
S2	C14	1.778269
F3	C23	1.320425
O4	C18	1.299079
O4	C26	1.439339
O7	C28	1.420922
O7	C25	1.321730
O8	C25	1.199986
N9	C18	1.359405
N9	C15	1.380333
N9	N11	1.340429
N10	H29	1.012225
N10	C16	1.401593
N11	C14	1.307942
N12	C15	1.313824
N12	C14	1.340284
N13	C23	1.334123
N13	C18	1.291694
C15	C20	1.406904
C16	C19	1.396466
C16	C17	1.399728
C17	C25	1.498365
C17	C21	1.390248
C19	C22	1.382086
C20	H30	1.078171
C20	C23	1.359795
C21	C24	1.382579
C21	H31	1.080723
C22	H32	1.080936
C22	C24	1.383740
C24	H33	1.081112
C26	C27	1.510987
C26	H34	1.090572
C26	H35	1.087843
C27	H36	1.088529
C27	H38	1.089304
C27	H37	1.090063
C28	H41	1.089799
C28	H40	1.090200
C28	H39	1.086345

Total SCF energy

	Value	Units
Total Energy	-2187.67031365	Eh
Nuclear Repulsion	3164.92222325	Eh
Electronic Energy	-5352.59253690	Eh
One Electron Energy	-9299.02418245	Eh
Two Electron Energy	3946.43164555	Eh
Potential Energy	-4368.75865528	Eh
Kinetic Energy	2181.08834163	Eh
Virial Ratio	2.00301775
Dispersion correction	-0.023473900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14459	-1.37316	-1.22857
y	0.00091	2.19171	2.19263
z	9.27970	-8.83514	0.44456
μ [Debye]			6.48764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67031365	Eh
Final Single Point Energy	-2187.69378755
Nuclear Repulsion	3164.92222325	Eh
Dispersion correction	-0.023473900	Eh

Report data

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